ChemSpider 2D Image | Phenylacetic acid | C8H8O2

Phenylacetic acid

  • Molecular FormulaC8H8O2
  • Average mass136.148 Da
  • Monoisotopic mass136.052429 Da
  • ChemSpider ID10181341

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103-82-2 [RN]
203-148-6 [EINECS]
Acide phénylacétique [French] [ACD/IUPAC Name]
Benzeneacetic acid [ACD/Index Name]
phenyl acetic acid
Phenylacetic acid [ACD/IUPAC Name]
Phenylessigsäure [German] [ACD/IUPAC Name]
QV1R [WLN]
ω-Phenylacetic acid
ω-Phenylacetic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:30745 [DBID]
AI3-08920 [DBID]
AIDS017618 [DBID]
AIDS-017618 [DBID]
bmse000220 [DBID]
BRN 1099647 [DBID]
C07086 [DBID]
FEMA No. 2878 [DBID]
HSDB 5010 [DBID]
MFCD00004313 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Glistening white crystalline solid with leafy crystals; sweet animal honey-like odour Food and Agriculture Organization of the United Nations Phenylacetic acid
    • Safety:

      26-37 Alfa Aesar A14881
      36/37/38 Alfa Aesar A14881
      H315-H319-H335 Alfa Aesar A14881
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A14881
      Warning Alfa Aesar A14881
      WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar A14881
      Xi Abblis Chemicals AB1003238
  • Gas Chromatography
    • Retention Index (Kovats):

      1249 (estimated with error: 51) NIST Spectra mainlib_352514, replib_21061, replib_152870, replib_335008
      1269 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 200 C; CAS no: 103822; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP (100-120 mesh); Data type: Kovats RI; Authors: Macek, J.; Smolkova-Keulemansova, E., Correlation of the chromatographic retention of some phenylacetic and phenylpropionic acid derivatives with molecular structure, J. Chromatogr., 333, 1985, 309-317.) NIST Spectra nist ri
    • Retention Index (Lee):

      216.16 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 103822; Active phase: Methyl Silicone; Data type: Lee RI; Authors: Eckel, W.P.; Ross, B.; Isensee, R.K., Pentobarbital found in ground water, Ground Water, 31(5), 1993, 801-804.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1252 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 70 C; End T: 290 C; End time: 10 min; CAS no: 103822; Active phase: HP-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Radulovic, N.S.; Blagojevic, P.D.; Palic, R.M.; Zlatkovic, B.K.; Stevanovic, B.M., Volatiles from vegetative organs of the paleoendemic resurrection plants Ramonda serbica Panc. and Ramonda nathaliae Panc. at Petrov, J. Serb. Chem. Soc., 74(1), 2009, 35-44., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 10 K/min; Start T: 50 C; End T: 300 C; Start time: 2 min; CAS no: 103822; Active phase: AT-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Kelling, F.J., Olfaction in houseflies: morphology and electrophysiology. Chapter 7. Chemical and electrophysiological analysis of components, present in natural products that attract houseflies, Dissertation, University of Groningen, The Netherlands, 2001.) NIST Spectra nist ri
      1233 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 36C=>20C/min=>120C(20min)=>2C/min=>250C(30min); CAS no: 103822; Active phase: CP Sil 5 CB; Phase thickness: 1.2 um; Data type: Normal alkane RI; Authors: Lermusieau, G.; Bulens, M.; Collin, S., Use of GC-olfactometry to identify the hop aromatic compounds in beer, J. Agric. Food Chem., 49, 2001, 3867-3874.) NIST Spectra nist ri
      1230 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 30C=>55C/min => 85C => 1C/min =>145C => 3C/min =>250C; CAS no: 103822; Active phase: CP Sil 5 CB; Carrier gas: He; Data type: Normal alkane RI; Authors: Guyot, C.; Scheirman, V.; Collin, S., Floral origin markers of heather honeys: Calluna vulgaris and Erica arborea, Food Chem., 64, 1999, 3-11.) NIST Spectra nist ri
      1236 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 250 C; CAS no: 103822; Active phase: HP-1; Data type: Normal alkane RI; Authors: Ong, P.K.C.; Acree, T.E., Similarities in the aroma chemistry of Gewurztraminer variety wines and lychee (Litchi chinesis Sonn.) fruit, J. Agric. Food Chem., 47(2), 1999, 665-670., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 250 C; CAS no: 103822; Active phase: HP-1; Data type: Normal alkane RI; Authors: Ong, P.K.C.; Acree, T.E., Gas chromatography/olfactory analysis of lychee (Litchi chinesis Sonn.), J. Agric. Food Chem., 46(6), 1998, 2282-2286., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 250 C; CAS no: 103822; Active phase: HP-1; Data type: Normal alkane RI; Authors: Ong, P.K.C.; Acree, T.E.; Lavin, E.H., Characterization of volatiles in rambutan fruit (Nephelium lappaceum L.), J. Agric. Food Chem., 46(2), 1998, 611-615.) NIST Spectra nist ri
      1212 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 30C=>55C/min=>85C=>1C/min=>145C=>3C/min=>250C; CAS no: 103822; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 1.2 um; Data type: Normal alkane RI; Authors: Guyot, C.; Bouseta, A.; Scheirman, V.; Collin, S., Floral origin markers of chestnut and lime tree honeys, J. Agric. Food Chem., 46, 1998, 625-633.) NIST Spectra nist ri
      1236.8 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 20 K/min; Start T: 50 C; End T: 250 C; Start time: 1 min; CAS no: 103822; Active phase: HP-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Katritzky, A.R.; Ignatchenko, E.S.; Barcock, R.A.; Lobanov, V.S.; Karelson, M., Prediction of gas chromatographic retention times and response factors using a general quantitative structure -- property relationship treatment, Anal. Chem., 66, 1994, 1799-1807.) NIST Spectra nist ri
      1262 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 35C (2min) => 40C/min => 60C (2min) =>6C/min => 180C => 10C/min => 240C; CAS no: 103822; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Schermann, P.; Schieberle, P., Evaluation of key odorants in milk chocolate and cocoa mass by aroma extract dilution analyses, J. Agric. Food Chem., 45, 1997, 867-872., Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 35C(2min) =>40C/min =>60C(2min) =>6C/min =>180C=> 10C/min => 230C(10min); CAS no: 103822; Active phase: SE-54; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lasekan, O.; Buettner, A.; Christlbauer, M., Investigation of important odorants of palm wine (Elaeis guineensis), Food Chem., 105, 2007, 15-23., Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40C(2min) =>40C/min =>60C(2min) =>6C/min => 180C =>15C/min => 230C(10min); CAS no: 103822; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Buettner, A., A selective and sensitive approach to characterize odour-active and volatile constituents in small-scale human milk samples, Flavour Fragr. J., 22, 2007, 465-473., Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40C(2min)=> 40C/min =>50C(2min) => 6C/min => 180C => 15C/min =>230C (10min); CAS no: 103822; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Buettner, A., Investigation of potent odorants and afterodor development in two chardonnay wines using the Buccal Odor Screening System (BOSS), J. Agric. Food Chem., 52, 2004, 2339-2346., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 195 C; End time: 40 min; Start time: 5 min; CAS no: 103822; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Suriyaphan, O.; Drake, M.; Chen, X.Q.; Cadwallader, K.R., Characteristic aroma components of British farmhouse cheddar cheese, J. Agric. Food Chem., 49, 2001, 1382-1387., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 0 C; End T: 200 C; Start time: 2 min; CAS no: 103822; Active phase: SE-54; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Laselan, P.; Buettner, A.; Christlbauer, M., Investigation of the retronasal perseption of palm wine (Elaeis guineensis) aroma by application of sensory analysis and exhaled odorant measurement (EXOM), African J. of Food, Agriculture, Nutrition and development, 9(2), 2009, 793-813.) NIST Spectra nist ri
      1276 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(3min)=> 2C/min=>180C=>10C/min=>250C(5min); CAS no: 103822; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Alissandrakis, E.; Kibaris, A.C.; Tarantilis, P.A.; Harizanis, P.C.; Polissiou, M., Flavour compounds of Greek cotton honey, J. Sci. Food Agric., 85, 2005, 1444-1452.) NIST Spectra nist ri
      1279 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 230 C; Start time: 2 min; CAS no: 103822; Active phase: BPX5; Carrier gas: He; Phase thickness: 0.13 um; Data type: Normal alkane RI; Authors: Boustie, J.; Rapior, S.; Fortin, H.; Tomas, S.; Bessiere, J.-M., Chemotaxonomic interest of volatile components in Lepista inversa and Lepista flaccida distinctions, Cryptogamie, Mycologie, 26(1), 2005, 1-4.) NIST Spectra nist ri
      1257 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 250 C; End time: 10 min; Start time: 2 min; CAS no: 103822; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wu, S.; Krings, U.; Zorn, H.; Berger, R.G., Volatile compounds from the fruiting bodies of beefsteak fungus Fistulina hepatica (Schaeffer: Fr.) Fr., Food Chem., 92, 2005, 221-226.) NIST Spectra nist ri
      1249 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40 C (5min) => 2C/min =>120C => 10 C/min => 210 C (30min); CAS no: 103822; Active phase: MFE-73; Carrier gas: H2; Phase thickness: 0.1 um; Data type: Normal alkane RI; Authors: Ferreira, V.; Aznar, M.; Lopez, R.; Cacho, J., Quantitative gas chromatography-olfactometry carried out at different dilutions of an extract. Differences in the odor profiles of four high-quality spanish aged red wines, J. Agric. Food Chem., 49, 2001, 4818-4824., Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40C(5min)=>2C/min=>120C=>10C/min=>210C(30min); CAS no: 103822; Active phase: MFE-73; Carrier gas: H2; Phase thickness: 0.1 um; Data type: Normal alkane RI; Authors: Aznar, M.; Lopez, R.; Cacho, J.F.; Ferreira, V., Identification and quantification of impact odorants of aged red wines from Rioja. GC-olfactometry, quantitative GC-MS, and odor evaluation of HPLC fractions, J. Agric. Food Chem., 49, 2001, 2924-2929., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 103822; Active phase: MFE-73; Carrier gas: H2; Data type: Normal alkane RI; Authors: Ferreira, V.; Ortin, N.; Escudero, A.; Lopez, R.; Cacho, J., Chemical characterization of the aroma of grenache Rose wines: aroma extract dilution analysis, quantitative determination, and sensory reconstitution studies, J. Agric. Food Chem., 50, 2002, 4048-4054., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 103822; Active phase: MFE-73; Data type: Normal alkane RI; Authors: Escudero, A.; Gogorza, B.; Melus, M.A.; Ortin, N.; Cacho, J.; Ferreira, V., Characterization of the aroma of a wine from Maccabeo. Key role played by compounds with low odor activity values, J. Agric. Food Chem., 52, 2004, 3516-3524.) NIST Spectra nist ri
      1264 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 250 C; End time: 10 min; Start time: 1 min; CAS no: 103822; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: D'Arcy, B.R.; Rintoul, G.B.; Rowland, C.Y.; Blackman, A.J., Composition of Australian honey extractives. 1. Norisoprenoids, monoterpenes, and other natural volatiles from blue gum (Eucalyptus leucoxylon) and yellow box (Eucalyptus melliodora) honeys, J. Agric. Food Chem., 45, 1997, 1834-1843.) NIST Spectra nist ri
      2560 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 230 C; End time: 15 min; Start time: 2 min; CAS no: 103822; Active phase: CP Wax 52 CB; Carrier gas: Helium; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Birtic, S.; Ginies, C.; Causse, M.; Renard, C.M.G.C.; Page, D., Changes in volatiles and glycosides during fruit maturartion of two contrasted tomato (Solanum lycopersicum) lines, J. Agric. Food Chem., 57(2), 2009, 591-598.) NIST Spectra nist ri
      2564 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; CAS no: 103822; Active phase: SOLGel-Wax; Carrier gas: Helium; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Shu, N.; Shen, H., Aroma-impact compounds in Lysimachia foenum-graecum extracts, Flavour Fragr. J., 24, 2008, 1-6.) NIST Spectra nist ri
      2566 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C ^ 7 0C/min -> 180 0C ^ 10 0C/min -> 240 0C (10 min); CAS no: 103822; Active phase: SOLGel-Wax; Carrier gas: Helium; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Shu, N.; Shen, H., Aroma-impact compounds in Lysimachia foenum-graecum extracts, Flavour Fragr. J., 24, 2008, 1-6.) NIST Spectra nist ri
      2551 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40C(2min) =>40C/min =>60C(2min) =>6C/min => 180C =>15C/min => 230C(10min); CAS no: 103822; Active phase: DB-FFAP; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Buettner, A., A selective and sensitive approach to characterize odour-active and volatile constituents in small-scale human milk samples, Flavour Fragr. J., 22, 2007, 465-473., Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40C(2min)=> 40C/min =>60C(2min) => 6C/min => 180C => 15C/min =>230C (10min); CAS no: 103822; Active phase: DB-FFAP; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Buettner, A., Investigation of potent odorants and afterodor development in two chardonnay wines using the Buccal Odor Screening System (BOSS), J. Agric. Food Chem., 52, 2004, 2339-2346.) NIST Spectra nist ri
      2577 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 35C(2min) =>40C/min =>50C(2min) =>6C/min =>180C=> 10C/min => 230C(10min); CAS no: 103822; Active phase: DB-FFAP; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lasekan, O.; Buettner, A.; Christlbauer, M., Investigation of important odorants of palm wine (Elaeis guineensis), Food Chem., 105, 2007, 15-23.) NIST Spectra nist ri
      2539 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 220 C; End time: 10 min; Start time: 5 min; CAS no: 103822; Active phase: RTX-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Prososki, R.A.; Etzel, M.R.; Rankin, S.A., Solvent type affects the number, distribution, and relative quantities of volatile compounds found in sweet whey powder, J. Dairy Sci., 90, 2007, 523-531.) NIST Spectra nist ri
      2550 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 230 C; End time: 5 min; Start time: 2 min; CAS no: 103822; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Xu, Y.; Fan, W.; Qian, M.C., Characterization of Aroma Compounds in Apple Cider Using Solvent-Assisted Flavor Evaporation and Headspace Solid-Phase Microextraction, J. Agric. Food Chem., 55, 2007, 3051-3057., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 230 C; End time: 15 min; Start time: 2 min; CAS no: 103822; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Fan, W.; Qian, M.C., Characterization of Aroma Compounds of Chinese "Wuliangye" and "Jiannanchun" Liquors by Aroma Extract Dilution Analysis, J. Agric. Food Chem., 54, 2006, 2695-2704., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 210 C; CAS no: 103822; Active phase: DB-Wax; Data type: Normal alkane RI; Authors: Iwatsuki, K.; Mizota, Y.; Kubota, T.; Nishimura, O.; Masuda, H.; Sotoyama, K.; Tomita, M., Aroma extract dilution analysis. Evluation of aroma of pasteurized and UHT processed milk by aroma extract dilution analysis, Nippon Shokuhin Kagaku Kogaku Kaishi, 46(9), 1999, 587-597.) NIST Spectra nist ri
      2578 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 230 C; End time: 100 min; Start time: 5 min; CAS no: 103822; Active phase: DB-Wax Etr; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ibarz, M.J.; Ferreira, V.; Hernandez-Orte, P.; Loscos, N.; Cacho, J., Optimization and evaluation of a procedure for the gas chromatographic-mass spectrometric analysis of the aromas generated by fast acid hydrolysis of flavor precursors extracted from grapes, J. Chromatogr. A, 1116, 2006, 217-229.) NIST Spectra nist ri
      2553 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 45C(5min) =>5C/min =>150C =>10C/min =>240C (10min); CAS no: 103822; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Krings, U.; Zelena, K.; Wu, S.; Berger, R.G., Thin-layer high-vacuum distillation to isolate volatile flavour compounds of cocoa powder, Eur. Food Res. Technol., 223, 2006, 675-681.) NIST Spectra nist ri
      2548 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Description: 40 0C (2 min) ^ 40 0C/min -> 60 0C (1 min) ^ 6 0C/min -> 180 0C ^ 10 0C/min -> 240 0C (5 min); CAS no: 103822; Active phase: CP-Wax 58CB; Carrier gas: Helium; Phase thickness: 0.20 um; Data type: Normal alkane RI; Authors: Tokitomo, Y.; Steihaus, M.; Buttner, A.; Schieberle, P., Odor-Active Constituents in Fresh Pineapple (ananas comosus [L.] Merr.) by Quamtitative and Sensory Evaluations, Biosci. Biotechnol, Biochem,, 69(7), 2005, 1323-1330., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 40 C; End T: 230 C; End time: 10 min; Start time: 2 min; CAS no: 103822; Active phase: DB-FFAP; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Czerny, M.; Schieberle, P., Important aroma compounds in freshly ground wholemeal and white wheat flour-identification and quantitative changes during sourdough fermentation, J. Agric. Food Chem., 50, 2002, 6835-6840.) NIST Spectra nist ri
      2601 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 230 C; End time: 15 min; Start time: 2 min; CAS no: 103822; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wu, S.; Krings, U.; Zorn, H.; Berger, R.G., Volatile compounds from the fruiting bodies of beefsteak fungus Fistulina hepatica (Schaeffer: Fr.) Fr., Food Chem., 92, 2005, 221-226.) NIST Spectra nist ri
      2613 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 250 C; End time: 10 min; Start time: 2 min; CAS no: 103822; Active phase: ZB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wu, S.; Krings, U.; Zorn, H.; Berger, R.G., Volatile compounds from the fruiting bodies of beefsteak fungus Fistulina hepatica (Schaeffer: Fr.) Fr., Food Chem., 92, 2005, 221-226.) NIST Spectra nist ri
      2585 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 200 C; Start time: 5 min; CAS no: 103822; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Cullere, L.; Escudero, A.; Cacho, J.; Ferreira, V., Gas chromatography-olfactometry and chemical quantitative study of the aroma of six premium auality Spanish aged red wines, J. Agric. Food Chem., 52, 2004, 1653-1660., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 200 C; Start time: 5 min; CAS no: 103822; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Ferreira, V.; Ortin, N.; Escudero, A.; Lopez, R.; Cacho, J., Chemical characterization of the aroma of grenache Rose wines: aroma extract dilution analysis, quantitative determination, and sensory reconstitution studies, J. Agric. Food Chem., 50, 2002, 4048-4054., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 103822; Active phase: DB-Wax; Data type: Normal alkane RI; Authors: Escudero, A.; Gogorza, B.; Melus, M.A.; Ortin, N.; Cacho, J.; Ferreira, V., Characterization of the aroma of a wine from Maccabeo. Key role played by compounds with low odor activity values, J. Agric. Food Chem., 52, 2004, 3516-3524.) NIST Spectra nist ri
      2575 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 220 C; Start time: 5 min; CAS no: 103822; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lopez, R.; Ezpeleta, E.; Sanchez, I.; Cacho, J.; Ferreira, V., Analysis of the aroma intensities of volatile compounds released from mild acid hydrolysates of odourless precursors extracted from Tempranillo and Grenache grapes using gas chromatography-olfactometry, Food Chem., 88, 2004, 95-103.) NIST Spectra nist ri
      2597 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 200 C; Start time: 5 min; CAS no: 103822; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Lopez, R.; Ortin, N.; Perez-Trujillo, J.P.; Cacho, J.; Ferreira, V., Impact odorants of different young white wines from the Canary islands, J. Agric. Food Chem., 51, 2003, 3419-3425.) NIST Spectra nist ri
      2571 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 200 C; End time: 60 min; Start time: 5 min; CAS no: 103822; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Aznar, M.; Lopez, R.; Cacho, J.F.; Ferreira, V., Identification and quantification of impact odorants of aged red wines from Rioja. GC-olfactometry, quantitative GC-MS, and odor evaluation of HPLC fractions, J. Agric. Food Chem., 49, 2001, 2924-2929., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 200 C; End time: 60 min; Start time: 5 min; CAS no: 103822; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Ferreira, V.; Aznar, M.; Lopez, R.; Cacho, J., Quantitative gas chromatography-olfactometry carried out at different dilutions of an extract. Differences in the odor profiles of four high-quality spanish aged red wines, J. Agric. Food Chem., 49, 2001, 4818-4824.) NIST Spectra nist ri
      2565 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 35 C; End T: 230 C; End time: 15 min; Start time: 5 min; CAS no: 103822; Active phase: EC-1000; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Bendall, J.G., Aroma compounds of fresh milk from New Zealand cows fed different diets, J. Agric. Food Chem., 49, 2001, 4825-4832.) NIST Spectra nist ri
      2569 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 195 C; End time: 40 min; Start time: 5 min; CAS no: 103822; Active phase: DB-FFAP; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Suriyaphan, O.; Drake, M.; Chen, X.Q.; Cadwallader, K.R., Characteristic aroma components of British farmhouse cheddar cheese, J. Agric. Food Chem., 49, 2001, 1382-1387.) NIST Spectra nist ri
      2546 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 200 C; CAS no: 103822; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wei, A.; Mura, K.; Shibamoto, T., Antioxidative activity of volatile chemicals extracted from beer, J. Agric. Food Chem., 49, 2001, 4097-4101.) NIST Spectra nist ri
      2534 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 245 C; End time: 20 min; Start time: 3 min; CAS no: 103822; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Kotseridis, Y.; Baumes, R., Identification of impact odorants in Bordeaux red grape juice, in the commercial yeast used for its fermentation, and in the produced wine, J. Agric. Food Chem., 48, 2000, 400-406.) NIST Spectra nist ri
      2568 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 250 C; CAS no: 103822; Active phase: HP-Innowax; Data type: Normal alkane RI; Authors: Ong, P.K.C.; Acree, T.E., Similarities in the aroma chemistry of Gewurztraminer variety wines and lychee (Litchi chinesis Sonn.) fruit, J. Agric. Food Chem., 47(2), 1999, 665-670., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 250 C; CAS no: 103822; Active phase: HP-Innowax; Data type: Normal alkane RI; Authors: Ong, P.K.C.; Acree, T.E., Gas chromatography/olfactory analysis of lychee (Litchi chinesis Sonn.), J. Agric. Food Chem., 46(6), 1998, 2282-2286., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 250 C; CAS no: 103822; Active phase: HP-Innowax; Data type: Normal alkane RI; Authors: Ong, P.K.C.; Acree, T.E.; Lavin, E.H., Characterization of volatiles in rambutan fruit (Nephelium lappaceum L.), J. Agric. Food Chem., 46(2), 1998, 611-615.) NIST Spectra nist ri
      2538 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Description: 35C(2min) =>40C/min =>60C(2min) =>6C/min =>230C; CAS no: 103822; Active phase: FFAP; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zehentbauer, G.; Grosch, W., Crust aroma of baguettes. I. Key odorants of baguettes prepared in two different ways, J. Cereal Science, 28, 1998, 81-92.) NIST Spectra nist ri
      2610 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 240 C; Start time: 5 min; CAS no: 103822; Active phase: TC-Wax; Data type: Normal alkane RI; Authors: Shuichi, H.; Masazumi, N.; Hiromu, K.; Kiyoshi, F., Comparison of volatile compounds berween the crude drugs, Onji-tsutsu and Onji-niki, Nippon nogei kagaku kaishi, 70(2), 1996, 151-160.) NIST Spectra nist ri
      2555 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 35C=>40C/min =>60C(2min) =>4C/min =>240C; CAS no: 103822; Active phase: FFAP; Carrier gas: He; Data type: Normal alkane RI; Authors: Schieberle, P.; Grosch, W., Potent odorants of rye bread crust - differences from the crumb and from wheat bread crust, Z. Lebensm. Unters. Forsch., 198, 1994, 292-296.) NIST Spectra nist ri
    • Retention Index (Linear):

      1251 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 300 C; CAS no: 103822; Active phase: DB-1; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Osorio, C.; Alarcon, M.; Moreno, C.; Bonilla, A.; Barrios, J.; Garzon, C.; Duque, C., Characterization of Odor-Active Volatiles in Champa ( Campomanesia lineatifolia R. & P.), J. Agric. Food Chem., 54, 2006, 509-516.) NIST Spectra nist ri
      1240 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 3.05 m; Column type: Packed; Heat rate: 10 K/min; Start T: 40 C; End T: 250 C; End time: 60 min; Start time: 4 min; CAS no: 103822; Active phase: SE-30; Carrier gas: He; Substrate: Supelcoport and Chromosorb; Data type: Linear RI; Authors: Peng, C.T.; Ding, S.F.; Hua, R.L.; Yang, Z.C., Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar Columns, J. Chromatogr., 436, 1988, 137-172.) NIST Spectra nist ri
      1265.9 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 103822; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2008.) NIST Spectra nist ri
      1254 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 225 C; End time: 30 min; Start time: 5 min; CAS no: 103822; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Jarunrattanasri, A.; Theerakulkait, C.; Cadwallader, K.R., Aroma Components of Acid-Hydrolyzed Vegetable Protein Made by Partial Hydrolysis of Rice Bran Protein, J. Agric. Food Chem., 55, 2007, 3044-3050.) NIST Spectra nist ri
      1276 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 40 C; End T: 240 C; End time: 5 min; Start time: 2 min; CAS no: 103822; Active phase: SE-54; Carrier gas: He; Data type: Linear RI; Authors: Schlutt B.; Moran N.; Schieberle P.; Hofmann T., Sensory-directed identification of creaminess-enhancing volatiles and semivolatiles in full-fat cream, J. Agric. Food Chem., 55, 2007, 9634-9645.) NIST Spectra nist ri
      1262 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40C (2min) =>40C/min => 50C (2min) => 240C (10min); CAS no: 103822; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Munch, P.; Hofmann, T.; Schieberle, P., Comparison of key odorants generated by thermal treatment of commercial and self-prepared yeast extracts: influence of the amino acid composition on odorant formation, J. Agric. Food Chem., 45, 1997, 1338-1344., Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40C(2min) =>6C/min =>150C =>20C/min =>230C; CAS no: 103822; Active phase: SE-54; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Schuh, C.; Schieberle, P., Characterization of the Key Aroma Compounds in the Beverage Prepared from Darjeeling Black Tea: Quantitative Differences between Tea Leaves and Infusion, J. Agric. Food Chem., 54, 2006, 916-924., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 40 C; End T: 240 C; End time: 10 min; Start time: 2 min; CAS no: 103822; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Steinhaus, P.; Schieberle, P., Characterization of the key aroma compounds in soy sauce using approaches of molecular sensory science, J. Agric. Food Chem., 55, 2007, 6262-6269.) NIST Spectra nist ri
      1248 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 250 C; End time: 2 min; Start time: 2 min; CAS no: 103822; Active phase: DB-5MS; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Schwambach, S.L.; Peterson, D.G., Reduction of Stale Flavor Development in Low-Heat Skim Milk Powder via Epicatechin Addition, J. Agric. Food Chem., 54, 2006, 502-508., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 250 C; End time: 5 min; Start time: 2 min; CAS no: 103822; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Wu, S.; Zorn, H.; Krings, U.; Berger, R.G., Characteristic Volatiles from Young and Aged Fruiting Bodies of Wild Polyporus sulfureus (Bull.:Fr.) Fr., J. Agric. Food Chem., 53, 2005, 4524-4528.) NIST Spectra nist ri
      1263 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 35C (2min) => 40C/min => 50C => 4C/min => 230C (10min); CAS no: 103822; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Derail, C.; Hofmann, T.; Schieberle, P., Differences in key odorants of handmade juice of yellow-flesh peaches (Prunus persica L.) induced by the workup procedure, J. Agric. Food Chem., 47, 1999, 4742-4745., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 35 C; End T: 270 C; End time: 20 min; CAS no: 103822; Active phase: DB-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Alves, R.J.V.; Pinto, A.C.; da Costa, A.V.M.; Rezende, C.M., Zizyphus mauritiana Lam. (Rhamnaceae) and the chemical composition of its floral fecal odor, J. Braz. Chem. Soc., 16(3B), 2005, 654-656., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 30 C; End T: 225 C; End time: 20 min; Start time: 2 min; CAS no: 103822; Active phase: DB-5; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Zhou, Q.; Wintersteen, C.L.; Cadwallader, K.R., Identification and quantification of aroma-active components that contribute to the distinct malty flavor of buckwheat honey, J. Agric. Food Chem., 50, 2002, 2016-2021.) NIST Spectra nist ri
      1255 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 230 C; End time: 6 min; Start time: 2 min; CAS no: 103822; Active phase: DB-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Colahan-Sederstrom, P.M.; Peterson, D.G., Inhibition of key aroma compound generated during ultrahigh-temperature processing of bovine milk via epicatechin addition, J. Agric. Food Chem., 53, 2005, 398-402.) NIST Spectra nist ri
      1265 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C(2min) =>40C/min =>60C =>6C/min =>180C 20C/min => 240C(10min); CAS no: 103822; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zimmermann, M.; Schieberle, P., Important odorants of sweet bell pepper powder (Capsicum annuum cv. annuum): differences between samples of Hungarian and Morrocan origin, Eur. Food Res. Technol., 211, 2000, 175-180., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 35 C; End T: 200 C; End time: 30 min; Start time: 5 min; CAS no: 103822; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Karagul-Yuceer, Y.; Vlahovich, K.N.; Drake, M.A.; Cadwallader, K.R., Characteristic aroma components of rennet casein, J. Agric. Food Chem., 51, 2003, 6797-6801., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 200 C; End time: 20 min; Start time: 3 min; CAS no: 103822; Active phase: DB-5MS; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Whetstine, M.E.C.; Cadwallader, K.R.; Drake, M.A., Characterization of aroma compounds responsible for the rosy/floral flavor in cheddar cheese, J. Agric. Food Chem., 53, 2005, 3126-3132., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 35 C; End T: 200 C; End time: 30 min; Start time: 5 min; CAS no: 103822; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Karagul-Yuceer, Y.; Drake, M.; Cadwallader, K.R., Aroma-active components of nonfat dry milk, J. Agric. Food Chem., 49, 2001, 2948-2953.) NIST Spectra nist ri
      1246 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 250 C; End time: 5 min; Start time: 2 min; CAS no: 103822; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Wu, S.; Zorn, H.; Krings, U.; Berger, R.G., Characteristic Volatiles from Young and Aged Fruiting Bodies of Wild Polyporus sulfureus (Bull.:Fr.) Fr., J. Agric. Food Chem., 53, 2005, 4524-4528.) NIST Spectra nist ri
      1256 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40C (2min) =>5C/min => 100C=>4C/min=> 230C (10min); CAS no: 103822; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Klesk, K.; Qian, M.; Martin, R.R., Aroma extract dilution analysis of cv. meeker (Rubus idaeus L.) red raspberries from Oregon and Washington, J. Agric. Food Chem., 52, 2004, 5155-5161.) NIST Spectra nist ri
      1274 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 7 K/min; Start T: 40 C; End T: 275 C; CAS no: 103822; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Valim, M.F.; Rouseff, R.L.; Lin, J., Gas chromatographic-olfactometric characterization of aroma compounds in two types of cashew apple nectar, J. Agric. Food Chem., 51, 2003, 1010-1015.) NIST Spectra nist ri
      1267 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40C(1min)=>40C/min=>50C(2min)=>6C/min=>240C; CAS no: 103822; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Jezussek, M.; Juliano, B.O.; Schieberle, P., Comparison of key aroma compounds in cooked brown rice varieties based on aroma extract dilution analysis, J. Agric. Food Chem., 50, 2002, 1101-1105.) NIST Spectra nist ri
      2612 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40C(5min) =>4C/min =>100C6C/min =>136C =>3C/min =>220C (10min); CAS no: 103822; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Escudero, A.; Campo, E.; Farina, L.; Cacho, J.; Ferreira, V., Analytical Characterization of the Aroma of Five Premium Red Wines. Insights into the Role of Odor Families and the Concept of Fruitiness of Wines, J. Agric. Food Chem., 55, 2007, 4501-4510.) NIST Spectra nist ri
      2561 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 35C(2min) =>40C/min =>60C(2min) =>6C/min =>180C=>20C/min =>230C(10min); CAS no: 103822; Active phase: FFAP; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Fritsch, H.T.; Schieberle, P., Identification based on quantitative measurements and aroma recombination of the character impact odorants in a Bavarian Pilsner-type beer, J. Agric. Food Chem., 53, 2005, 7544-7551., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 225 C; End time: 30 min; Start time: 5 min; CAS no: 103822; Active phase: DB-FFAP; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Jarunrattanasri, A.; Theerakulkait, C.; Cadwallader, K.R., Aroma Components of Acid-Hydrolyzed Vegetable Protein Made by Partial Hydrolysis of Rice Bran Protein, J. Agric. Food Chem., 55, 2007, 3044-3050.) NIST Spectra nist ri
      2565 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 225 C; End time: 30 min; Start time: 5 min; CAS no: 103822; Active phase: DB-FFAP; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Jarunrattanasri, A.; Theerakulkait, C.; Cadwallader, K.R., Aroma Components of Acid-Hydrolyzed Vegetable Protein Made by Partial Hydrolysis of Rice Bran Protein, J. Agric. Food Chem., 55, 2007, 3044-3050.) NIST Spectra nist ri
      2585 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 40 C; End T: 240 C; End time: 5 min; Start time: 2 min; CAS no: 103822; Active phase: FFAP; Carrier gas: He; Data type: Linear RI; Authors: Schlutt B.; Moran N.; Schieberle P.; Hofmann T., Sensory-directed identification of creaminess-enhancing volatiles and semivolatiles in full-fat cream, J. Agric. Food Chem., 55, 2007, 9634-9645.) NIST Spectra nist ri
      2540 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 35 C; End T: 200 C; End time: 30 min; Start time: 5 min; CAS no: 103822; Active phase: DB-FFAP; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Karagul-Yuceer, Y.; Cadwallader, K.R.; Drake, M.A., Volatile flavor components of stored nonfat dry milk, J. Agric. Food Chem., 50, 2002, 305-312., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 40 C; End T: 240 C; End time: 10 min; Start time: 2 min; CAS no: 103822; Active phase: FFAP; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Steinhaus, P.; Schieberle, P., Characterization of the key aroma compounds in soy sauce using approaches of molecular sensory science, J. Agric. Food Chem., 55, 2007, 6262-6269.) NIST Spectra nist ri
      2554 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Description: 40C(1min) =>40C/min =>60C(1min)=> 6C/min =>180C =>15C/min =>240C; CAS no: 103822; Active phase: FFAP; Carrier gas: He; Phase thickness: 0.2 um; Data type: Linear RI; Authors: Frauendorfer, F.; Schieberle, P., Identification of the key aroma compounds in Cocoa powder based on molecular sensoly correlations, J. Agr. Food Chem., 54, 2006, 5521-5529.) NIST Spectra nist ri
      2543 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 220 C; End time: 20 min; Start time: 4 min; CAS no: 103822; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Osorio, C.; Alarcon, M.; Moreno, C.; Bonilla, A.; Barrios, J.; Garzon, C.; Duque, C., Characterization of Odor-Active Volatiles in Champa ( Campomanesia lineatifolia R. & P.), J. Agric. Food Chem., 54, 2006, 509-516.) NIST Spectra nist ri
      2569 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 35C(2min) =>40C/min =>60C (2min) =>5C/min =>240C; CAS no: 103822; Active phase: DB-FFAP; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Rychlik, M.; Bosset, J.O., Flavour and off-flavour compoundsof SwissGruy "ere cheese. Evaluation of potent odorants, Int. Dairy J., 11, 2001, 895-901., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 200 C; End time: 20 min; Start time: 3 min; CAS no: 103822; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Whetstine, M.E.C.; Cadwallader, K.R.; Drake, M.A., Characterization of aroma compounds responsible for the rosy/floral flavor in cheddar cheese, J. Agric. Food Chem., 53, 2005, 3126-3132., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 30 C; End T: 230 C; End time: 4 min; Start time: 2 min; CAS no: 103822; Active phase: DB-FFAP; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Schwambach, S.L.; Peterson, D.G., Reduction of Stale Flavor Development in Low-Heat Skim Milk Powder via Epicatechin Addition, J. Agric. Food Chem., 54, 2006, 502-508., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; CAS no: 103822; Active phase: HP-Innowax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Adamiec, J.; Rossner, J.; Velisek, J.; Cejpek, K.; Savel, J., Minor Strecker degradation products of phenylalanine and phenylglycine, Eur. Food Res. Technol., 212, 2001, 135-140.) NIST Spectra nist ri
      2582 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40C(2min) =>6C/min =>150C =>20C/min =>230C; CAS no: 103822; Active phase: FFAP; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Schuh, C.; Schieberle, P., Characterization of the Key Aroma Compounds in the Beverage Prepared from Darjeeling Black Tea: Quantitative Differences between Tea Leaves and Infusion, J. Agric. Food Chem., 54, 2006, 916-924.) NIST Spectra nist ri
      2581 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 230 C; End time: 6 min; Start time: 2 min; CAS no: 103822; Active phase: DB-FFAP; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Colahan-Sederstrom, P.M.; Peterson, D.G., Inhibition of key aroma compound generated during ultrahigh-temperature processing of bovine milk via epicatechin addition, J. Agric. Food Chem., 53, 2005, 398-402., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 250 C; End time: 5 min; Start time: 2 min; CAS no: 103822; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Wu, S.; Zorn, H.; Krings, U.; Berger, R.G., Characteristic Volatiles from Young and Aged Fruiting Bodies of Wild Polyporus sulfureus (Bull.:Fr.) Fr., J. Agric. Food Chem., 53, 2005, 4524-4528.) NIST Spectra nist ri
      2556 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 230 C; End time: 10 min; Start time: 2 min; CAS no: 103822; Active phase: Stabilwax; Carrier gas: N2; Phase thickness: 1 um; Data type: Linear RI; Authors: Fang, Y.; Qian, M., Aroma compounds in Oregon Pinot Noir wine determined by aroma extract dilution analysis (AEDA), Flavour Fragr. J., 20, 2005, 22-29.) NIST Spectra nist ri
      2578 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 230 C; End time: 30 min; CAS no: 103822; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Moreira, R.F.A.; Trugo, L.C.; Pietroluongo, M.; de Maria, C.A.B., Flavor composition of cashew (Anacardium occidentale) and marmeleiro (Croton species) honeys, J. Agric. Food Chem., 50, 2002, 7616-7621., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 250 C; End time: 5 min; Start time: 2 min; CAS no: 103822; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Wu, S.; Zorn, H.; Krings, U.; Berger, R.G., Characteristic Volatiles from Young and Aged Fruiting Bodies of Wild Polyporus sulfureus (Bull.:Fr.) Fr., J. Agric. Food Chem., 53, 2005, 4524-4528.) NIST Spectra nist ri
      2589 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 250 C; End time: 5 min; Start time: 2 min; CAS no: 103822; Active phase: ZB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Wu, S.; Zorn, H.; Krings, U.; Berger, R.G., Characteristic Volatiles from Young and Aged Fruiting Bodies of Wild Polyporus sulfureus (Bull.:Fr.) Fr., J. Agric. Food Chem., 53, 2005, 4524-4528.) NIST Spectra nist ri
      2590 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 250 C; End time: 5 min; Start time: 2 min; CAS no: 103822; Active phase: ZB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Wu, S.; Zorn, H.; Krings, U.; Berger, R.G., Characteristic Volatiles from Young and Aged Fruiting Bodies of Wild Polyporus sulfureus (Bull.:Fr.) Fr., J. Agric. Food Chem., 53, 2005, 4524-4528.) NIST Spectra nist ri
      2548 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 35 C; End T: 200 C; End time: 30 min; Start time: 5 min; CAS no: 103822; Active phase: DB-FFAP; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Karagul-Yuceer, Y.; Vlahovich, K.N.; Drake, M.A.; Cadwallader, K.R., Characteristic aroma components of rennet casein, J. Agric. Food Chem., 51, 2003, 6797-6801.) NIST Spectra nist ri
      2574 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 7 K/min; Start T: 40 C; End T: 240 C; End time: 5 min; CAS no: 103822; Active phase: DB-Wax; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Valim, M.F.; Rouseff, R.L.; Lin, J., Gas chromatographic-olfactometric characterization of aroma compounds in two types of cashew apple nectar, J. Agric. Food Chem., 51, 2003, 1010-1015.) NIST Spectra nist ri
      2557 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(1min)=>40C/min=>50C(2min)=>6C/min=>240C; CAS no: 103822; Active phase: FFAP; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Jezussek, M.; Juliano, B.O.; Schieberle, P., Comparison of key aroma compounds in cooked brown rice varieties based on aroma extract dilution analysis, J. Agric. Food Chem., 50, 2002, 1101-1105.) NIST Spectra nist ri
      2519 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 35 C; End T: 200 C; End time: 30 min; Start time: 5 min; CAS no: 103822; Active phase: DB-FFAP; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Karagul-Yuceer, Y.; Cadwallader, K.R.; Drake, M.A., Volatile flavor components of stored nonfat dry milk, J. Agric. Food Chem., 50, 2002, 305-312.) NIST Spectra nist ri
      2570 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 35C (2min) => 60C/min =>50C (2min) => 6C/min => 240C (10min); CAS no: 103822; Active phase: FFAP; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Kirchhoff, E.; Schieberle, P., Quantitation of odor-active compounds in rye flour and rye sourdough using stable isotope dilution assays, J. Agric. Food Chem., 50, 2002, 5378-5385., Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40C(2min)=>40C/min=>60C(2min)=>6C/min=>240C(10min); CAS no: 103822; Active phase: FFAP; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Kirchhoff, E.; Schieberle, P., Determination of key aroma compounds in the crumb of a three-stage sourdough rye bread by stable isotope dilution assays and sensory studies, J. Agric. Food Chem., 49, 2001, 4304-4311.) NIST Spectra nist ri
      2555 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 30 C; End T: 225 C; End time: 20 min; Start time: 2 min; CAS no: 103822; Active phase: DB-FFAP; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zhou, Q.; Wintersteen, C.L.; Cadwallader, K.R., Identification and quantification of aroma-active components that contribute to the distinct malty flavor of buckwheat honey, J. Agric. Food Chem., 50, 2002, 2016-2021.) NIST Spectra nist ri
      2530 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 20C(30s) =>fast=>60C =>4C/min => 220C (20min); CAS no: 103822; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cantergiani, E.; Brevard, H.; Krebs, Y.; Feria-Morales, A.; Amado, R.; Yeretzian, C., Characterisation of the aroma of green Mexican coffee and identification of mouldy/earthy defect, Eur. Food Res. Technol., 212, 2001, 648-657.) NIST Spectra nist ri
      2568 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.24 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 210 C; Start time: 5 min; CAS no: 103822; Active phase: CP-WAX 57CB; Carrier gas: He; Data type: Linear RI; Authors: Baltes, W.; Mevissen, L., Model reactions on roast aroma formation. VI. Volatile reaction products from the reaction of phenylalanine with glucose during cooking and roasting, Z. Lebensm. Unters. Forsch., 187, 1988, 209-214., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 35 C; End T: 200 C; End time: 30 min; Start time: 5 min; CAS no: 103822; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Karagul-Yuceer, Y.; Drake, M.; Cadwallader, K.R., Aroma-active components of nonfat dry milk, J. Agric. Food Chem., 49, 2001, 2948-2953.) NIST Spectra nist ri
      2573 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 240 C; Start time: 2 min; CAS no: 103822; Active phase: DB-FFAP; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Charles, M.; Martin, B.; Ginies, C.; Etievant, P.; Coste, G.; Guichard, E., Potent aroma compounds of two red wine vinegars, J. Agric. Food Chem., 48, 2000, 70-77.) NIST Spectra nist ri
      2595 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C(2min) =>40C/min =>60C =>6C/min =>180C 20C/min => 240C(10min); CAS no: 103822; Active phase: FFAP; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zimmermann, M.; Schieberle, P., Important odorants of sweet bell pepper powder (Capsicum annuum cv. annuum): differences between samples of Hungarian and Morrocan origin, Eur. Food Res. Technol., 211, 2000, 175-180.) NIST Spectra nist ri
      2550 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 35C (2min) => 40C/min => 60C => 4C/min => 230C (10min); CAS no: 103822; Active phase: FFAP; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Derail, C.; Hofmann, T.; Schieberle, P., Differences in key odorants of handmade juice of yellow-flesh peaches (Prunus persica L.) induced by the workup procedure, J. Agric. Food Chem., 47, 1999, 4742-4745.) NIST Spectra nist ri
      2521 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; CAS no: 103822; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shimoda, M.; Shigematsu, H.; Shiratsuchi, H.; Osajima, Y., Comparison of the odor concentrates by SDE and adsorptive column method from green tea infusion, J. Agric. Food Chem., 43, 1995, 1616-1620.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 265.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 53.2±3.0 kJ/mol
Flash Point: 156.2±13.9 °C
Index of Refraction: 1.552
Molar Refractivity: 37.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.50
ACD/LogD (pH 5.5): 0.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.60
ACD/LogD (pH 7.4): -1.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 14.8±0.5 10-24cm3
Surface Tension: 46.8±3.0 dyne/cm
Molar Volume: 116.9±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.43
    Log Kow (Exper. database match) =  1.41
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  266.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  59.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00386  (Modified Grain method)
    MP  (exp database):  76.7 deg C
    BP  (exp database):  265.5 deg C
    VP  (exp database):  3.80E-03 mm Hg at 25 deg C
    Subcooled liquid VP: 0.0123 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.348e+004
       log Kow used: 1.41 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.66e+004 mg/L (20 deg C)
        Exper. Ref:  CHIOU,CT ET AL. (1977)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6422.9 mg/L
    Wat Sol (Exper. database match) =  16600.00
       Exper. Ref:  CHIOU,CT ET AL. (1977)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.42E-008  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 4.10E-08  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.130E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.41  (exp database)
  Log Kaw used:  -5.776  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  7.186
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9382
   Biowin2 (Non-Linear Model)     :   0.9836
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2101  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9732  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4736
   Biowin6 (MITI Non-Linear Model):   0.5513
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6421
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.64 Pa (0.0123 mm Hg)
  Log Koa (Koawin est  ): 7.186
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83E-006 
       Octanol/air (Koa) model:  3.77E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.61E-005 
       Mackay model           :  0.000146 
       Octanol/air (Koa) model:  0.000301 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.4546 E-12 cm3/molecule-sec
      Half-Life =     2.401 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.813 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000106 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.18
      Log Koc:  1.418 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.41 (expkow database)

 Volatilization from Water:
    Henry LC:  4.1E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 1.666E+004  hours   (694.3 days)
    Half-Life from Model Lake : 1.819E+005  hours   (7578 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.718           57.6         1000       
   Water     31.8            360          1000       
   Soil      67.4            720          1000       
   Sediment  0.0723          3.24e+003    0          
     Persistence Time: 576 hr




                    

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