ChemSpider 2D Image | Skatole | C9H9N

Skatole

  • Molecular FormulaC9H9N
  • Average mass131.174 Da
  • Monoisotopic mass131.073502 Da
  • ChemSpider ID6480

More details:



Featured data source



Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1H-Indole, 3-methyl- [ACD/Index Name]
201-471-7 [EINECS]
3-Methyl-1H-indol [German] [ACD/IUPAC Name]
3-Methyl-1H-indole [ACD/IUPAC Name]
3-Méthyl-1H-indole [French] [ACD/IUPAC Name]
3-Methylindole
83-34-1 [RN]
9W945B5H7R
b-Methylindole
Indole, 3-methyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

85460_FLUKA [DBID]
AI3-24372 [DBID]
bmse000516 [DBID]
C08313 [DBID]
CCRIS 8961 [DBID]
CHEBI:9171 [DBID]
FEMA No. 3019 [DBID]
HSDB 3511 [DBID]
M51458_ALDRICH [DBID]
NSC 122024 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      slightly brown platelets Oxford University Chemical Safety Data (No longer updated) More details
      White scales or powder; Mothball, putrid, decayed, faecal odour, jasmine-like or fruity upon dilution Food and Agriculture Organization of the United Nations 3-Methylindole
    • Stability:

      Stable, but light-sensistive. Stench! Incompatiblewith strong oxidizing agents, strong acids, acid ahydrides, acid chlorides. Combustible. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 3450 mg kg-1, IPR-MUS LD50 175 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      26-37 Alfa Aesar L03890
      36/37/38 Alfa Aesar L03890
      H315-H319-H335 Alfa Aesar L03890
      IRRITANT Matrix Scientific 076007
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar L03890
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar L03890
    • Chemical Class:

      A methylindole carrying a methyl substituent at position 3. It is produced during the anoxic metabolism of <stereo>L</stereo>-tryptophan in the mammalian digestive tract. ChEBI CHEBI:9171
  • Gas Chromatography
    • Retention Index (Kovats):

      1264 (estimated with error: 83) NIST Spectra mainlib_228764, replib_20833, replib_155284, replib_334309
      1388 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 170 C; CAS no: 83341; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W-AW; Data type: Kovats RI; Authors: Tibor, T.; Anna, B., Gazkromatografias retencio es a kemiai szerkezet, I., Magy. Kem. Foly., 77, 1971, 576-587.) NIST Spectra nist ri
      1402 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 190 C; CAS no: 83341; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W-AW; Data type: Kovats RI; Authors: Tibor, T.; Anna, B., Gazkromatografias retencio es a kemiai szerkezet, I., Magy. Kem. Foly., 77, 1971, 576-587.) NIST Spectra nist ri
      2465 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 2 m; Column type: Packed; Start T: 190 C; CAS no: 83341; Active phase: PEG-20M; Carrier gas: N2; Substrate: Chromosorb W-AW; Data type: Kovats RI; Authors: Tibor, T.; Anna, B., Gazkromatografias retencio es a kemiai szerkezet, I., Magy. Kem. Foly., 77, 1971, 576-587.) NIST Spectra nist ri
    • Retention Index (Lee):

      237.8 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 83341; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 83341; 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
      237.88 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 83341; 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
      239.2 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.30 mm; Column length: 20 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 265 C; Start time: 2 min; CAS no: 83341; Active phase: SE-52; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Vassilaros, D.L.; Kong, R.C.; Later, D.W.; Lee, M.L., Linear retention index system for polycyclic aromatic compounds. Critical evaluation and additional indices, J. Chromatogr., 252, 1982, 1-20.) NIST Spectra nist ri
      236.66 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 12 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 250 C; CAS no: 83341; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.34 um; Data type: Lee RI; Authors: Lee, M.L.; Vassilaros, D.L.; White, C.M.; Novotny, M., Retention Indices for Programmed-Temperature Capillary-Column Gas Chromatography of Polycyclic Aromatic Hydrocarbons, Anal. Chem., 51(6), 1979, 768-773.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1351 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; CAS no: 83341; Active phase: HP-1; Carrier gas: Helium; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Breme, K.; Langle, S.; Fernandez, X.; Meierhenrich, U.J.; Brevard, H.; Joulain, D., Character impact odorants from Brassicaceae by aroma extracts dilution analysis (AEDA): Brassica cretica and Brassica insularis, Flavour Fragr. J., 24, 2008, 88-93., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 250 C; End time: 20 min; CAS no: 83341; Active phase: HP-1; Carrier gas: Helium; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Breme, K.; Langle, S.; Fernandez, X.; Meierhenrich, U.J.; Brevard, H.; Joulain, D., Character impact odorants from Brassicaceae by aroma extracts dilution analysis (AEDA): Brassica cretica and Brassica insularis, Flavour Fragr. J., 24, 2008, 88-93.) NIST Spectra nist ri
      1354 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 250 C; End time: 20 min; CAS no: 83341; Active phase: HP-1; Carrier gas: Helium; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Breme, K.; Langle, S.; Fernandez, X.; Meierhenrich, U.J.; Brevard, H.; Joulain, D., Character impact odorants from Brassicaceae by aroma extracts dilution analysis (AEDA): Brassica cretica and Brassica insularis, Flavour Fragr. J., 24, 2008, 88-93.) NIST Spectra nist ri
      1374 (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: 83341; 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
      1362 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 300 C; End time: 3 min; Start time: 2 min; CAS no: 83341; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.1 um; Data type: Normal alkane RI; Authors: Boatright, W.L.; Crum, A.D., Nonpolar-volatile lipids from soy protein isolates and hexane-defatted flakes, J. Amer. Oil Chem. Soc., 74(4), 1997, 461-467.) NIST Spectra nist ri
      1365 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; CAS no: 83341; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kawai, T.; Ishida, Y.; Kakiuchi, H.; Ikeda, N.; Higashida, T.; Nakamura, S., Flavor components of dried squid, J. Agric. Food Chem., 39(4), 1991, 770-777.) NIST Spectra nist ri
      1339 (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: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 83341; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri
      1396 (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: 6 K/min; Start T: 40 C; End T: 280 C; End time: 9 min; Start time: 1 min; CAS no: 83341; Active phase: ZB-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Harrison, B.M.; Priest, F.G., Composition of peaks used in the preparation of malt for Scotch Whisky production - influence of geographical source and extraction depth, J. Agric. Food Chem., 57(6), 2009, 2385-2391.) NIST Spectra nist ri
      1399 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 6 K/min; End T: 240 C; End time: 5 min; CAS no: 83341; Active phase: DB-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mallia, S.; Escher, F.; Dubois, S.; Schieberle, P.; Schlichtherle-Cerny, H., Characterization and quantification of odor-active compounds in unsaturated fatty acid/conjugated linoleic acid (UFA/CLA)-enriched butter and in conventional butter during storage and induced oxidation, J. Agric. Food Chem., 57(16), 2009, 7464-7472.) NIST Spectra nist ri
      1388 (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: 83341; 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: 40C (2min)=>40C/min=> 50C(2min) =>6C/min =>180C=>15C/min => 230C(10min); CAS no: 83341; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Buettner, A.; Welle, F., Intra-oral detection of potent odorants using a modified stir-bar sorptive extraction system in combination with HRGC-O, known as the buccal odour screening system (BOSS), Flavour Fragr. J., 19, 2004, 505-514., 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: 83341; 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: 83341; 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: 3 K/min; Start T: 40 C; End T: 220 C; CAS no: 83341; Active phase: DB-5; Carrier gas: H2; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Moio, L.; Dekimpe, J.; Etievant, P.; Addeo, F., Neutral volatile compounds in the raw milks from different species, J. Dairy Res., 60(2), 1993, 199-213.) NIST Spectra nist ri
      1387 (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 0C (2 min) ^ 6 K/min -> 190 0C ^ 12 K/min -> 240 0C; CAS no: 83341; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Steinhaus, M.; Schieberle, P., Characterization of odorants causing an atypical aroma in white pepper powder (Piper nigrum L.) based on quantitative measurements and orthonasal breakthrough thresholds, J. Agric. Food Chem., 53, 2005, 6049-6055.) NIST Spectra nist ri
      1409 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 40C(10min)=>5C/min=>200C=>20C/min=>250C(5min); CAS no: 83341; Active phase: HP-5; Phase thickness: 1.05 um; Data type: Normal alkane RI; Authors: Garcia-Estaban, M.; Ansorena, D.; Astiasaran, I.; Martin, D.; Ruiz, J., Comparison of simultaneous distillation extraction (SDE) and solid-phase microextraction (SPME) for the analysis of volatile compounds in dry-cured ham, J. Sci. Food Agric., 84, 2004, 1364-1370.) NIST Spectra nist ri
      1402 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; CAS no: 83341; Active phase: SPB-5; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Begnaud, F.; Peres, C.; Berdague, J.-L., Characterization of volatile effluents of livestock buildings by solid-phase microextraction, Int. J. Environ. Anal. Chem., 83(10), 2003, 837-849.) NIST Spectra nist ri
      1408 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 30 C; End T: 230 C; CAS no: 83341; Active phase: SPB-5; Carrier gas: Helium; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Sebastian, I.; Viallon-Fernandez, C.; Berge, P.; Berdague, J.-L., Analysis of the volatile fraction of lamb fat tissue: influence of the type of feeding, Sciences des Aliments, 23, 2003, 497-511.) NIST Spectra nist ri
      1420 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C=>3C/min =>160C =>6C/min => 250C =>25C/min=> 325C; CAS no: 83341; Active phase: DB-5MS; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Young, O.A.; Lane, G.A.; Priolo, A.; Fraser, K., Pastoral and species flavour in lambs raised on pasture, lucerne or maize, J. Sci. Food Agric., 83, 2003, 93-104.) NIST Spectra nist ri
      1410 (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: 230 C; End time: 5 min; Start time: 2 min; CAS no: 83341; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Sanz, C.; Czerny, M.; Cid, C.; Schieberle, P., Comparison of potent odorants in a filtered coffee brew and in an instant coffee beverage by aroma extract dilution analysis (AEDA), Eur. Food Res. Technol., 214, 2002, 299-302.) NIST Spectra nist ri
      1427 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 40 C; End T: 225 C; End time: 30 min; Start time: 5 min; CAS no: 83341; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 1.5 um; Data type: Normal alkane RI; Authors: Cadwallader, K.R.; Heo, J., Aroma of roasted sesame oil: characterization by direct thermal desorption-gas chromatography-olfactometry and sample dilution analysis, Am. Chem. Soc. Symp. Ser., 782, 2001, 187-202.) NIST Spectra nist ri
      1390 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; CAS no: 83341; Active phase: DB-5; Data type: Normal alkane RI; Authors: Schieberle, P., Odour-active compounds in moderately roasted sesame, Food Chem., 55(2), 1996, 145-152.) NIST Spectra nist ri
      1395.5 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Description: 70 0C (1 min) ^ 10 0C/min -> 130 0C ^ 6 0C/min -> 260 0C (20 min); CAS no: 83341; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.17 um; Data type: Normal alkane RI; Authors: Onuska, F.I.; Terry, K.A., Identification and quantitative analysis of nigrogen-containing polycyclic aromatic hydrocarbons in sediments, J. Hi. Res. Chromatogr., 12, 1989, 362-367.) NIST Spectra nist ri
      2530 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 83341; Active phase: EC-1000; Data type: Normal alkane RI; Authors: Delabre, M.-L.; Bendall, J.F., Flavour ingredients from fermented dairy streams, Expression of Multidisciplinary Flavour Sci., , 9999, 375-378.) NIST Spectra nist ri
      2500 (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; End T: 240 C; End time: 5 min; CAS no: 83341; Active phase: DB-Wax; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mallia, S.; Escher, F.; Dubois, S.; Schieberle, P.; Schlichtherle-Cerny, H., Characterization and quantification of odor-active compounds in unsaturated fatty acid/conjugated linoleic acid (UFA/CLA)-enriched butter and in conventional butter during storage and induced oxidation, J. Agric. Food Chem., 57(16), 2009, 7464-7472., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 35 C; End T: 230 C; End time: 15 min; CAS no: 83341; Active phase: HP-FFAP; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Preininger, M.; Ullrich, F., Trace compound analysis for off-flavor characterization of micromilled milk powder, Am. Chem. Soc. Symp. Ser., 782, 2001, 46-61.) NIST Spectra nist ri
      2484 (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: 83341; Active phase: DB-FFAP; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Buettner, A.; Welle, F., Intra-oral detection of potent odorants using a modified stir-bar sorptive extraction system in combination with HRGC-O, known as the buccal odour screening system (BOSS), Flavour Fragr. J., 19, 2004, 505-514., 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: 83341; 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: 83341; 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
      2459 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 40 C; End T: 230 C; End time: 20 min; CAS no: 83341; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kishimoto, T.; Wanikawa, A.; Kono, K.; Shibata, K., Comparison of the Odor-Active Compounds in Unhopped Beer and Beers Hopped with Different Hop Varieties, J. Agric. Food Chem., 54, 2006, 8855-8861.) NIST Spectra nist ri
      2495 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (2 min) ^ 6 K/min -> 190 0C ^ 12 K/min -> 240 0C; CAS no: 83341; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Steinhaus, M.; Schieberle, P., Characterization of odorants causing an atypical aroma in white pepper powder (Piper nigrum L.) based on quantitative measurements and orthonasal breakthrough thresholds, J. Agric. Food Chem., 53, 2005, 6049-6055.) NIST Spectra nist ri
      2496 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; CAS no: 83341; Active phase: DB-Wax; Data type: Normal alkane RI; Authors: Peterson, D.G.; Reineccius, G.A., Determination of the aroma impact compounds in heated sweet cream butter, Flavour Fragr. J., 18, 2003, 320-324.) NIST Spectra nist ri
      2490 (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: 5 min; Start time: 2 min; CAS no: 83341; Active phase: DB-FFAP; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Sanz, C.; Czerny, M.; Cid, C.; Schieberle, P., Comparison of potent odorants in a filtered coffee brew and in an instant coffee beverage by aroma extract dilution analysis (AEDA), Eur. Food Res. Technol., 214, 2002, 299-302.) NIST Spectra nist ri
      2494 (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 => 10C/min => 240C; CAS no: 83341; Active phase: FFAP; 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.) NIST Spectra nist ri
      2449 (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: 50 C; End T: 240 C; Start time: 2 min; CAS no: 83341; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.32 um; Data type: Normal alkane RI; Authors: Barrio, M.E.; Lliberia, J.Ll.; Comellas, L.; Broto-Puig, F., Pyrolysis-gas chromatography applied to the study of organic matter evolution in sewage sludge-amended soils using nitrogen-phosphorus, flame ionization and mass spectrometric detection, J. Chromatogr. A, 719, 1996, 131-139.) NIST Spectra nist ri
    • Retention Index (Linear):

      1410 (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: 83341; 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., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 230 C; End time: 10 min; Start time: 2 min; CAS no: 83341; Active phase: SPB-5; Phase thickness: 1 um; Data type: Linear RI; Authors: Engel, E.; Ratel, J., Correction of the data generated by mass spectrometry analyses of biological tissues: Application to food authentication, J. Chromatogr. A, 1154, 2007, 331-341.) NIST Spectra nist ri
      1380 (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: 225 C; End time: 25 min; Start time: 5 min; CAS no: 83341; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lozano P.R.; Drake M.; Benitez D.; Cadwallader K.R., Instrumental and sensory characterization of heat-induced odorants in aseptically packaged soy milk, J. Agric. Food Chem., 55, 2007, 3018-3026.) NIST Spectra nist ri
      1381 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Description: 50C(2min)=>(20C/min)=>120C=>(7C/min)=>310C(10min); CAS no: 83341; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: He; Phase thickness: 0.52 um; Data type: Linear RI; Authors: Yasuhara, A.; Shiraishi, H.; Nishikawa, M.; Yamamoto, T.; Uehiro, T.; Nakasugi, O.; Okumura, T.; Kenmotsu, K.; Fukui, H.; Nagase, M.; Ono, Y.; Kawagoshi, Y.; Baba, K.; Noma, Y., Determination of organic components in leachates from hazardous waste disposal sites in Japan by gas chromatography-mass spectrometry, J. Chromatogr. A, 774, 1997, 321-332., 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: 83341; 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.) NIST Spectra nist ri
      1389 (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: 3 K/min; Start T: 30 C; End T: 250 C; End time: 2 min; Start time: 2 min; CAS no: 83341; 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
      1399 (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: 83341; 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.) NIST Spectra nist ri
      1391 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 83341; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334., 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: 83341; Active phase: DB-5; 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: 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: 230 C; End time: 10 min; Start time: 4 min; CAS no: 83341; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Mahajan, S.S.; Goddik, L.; Qian, M.C., Aroma Compounds in Sweet Whey Powder, J. Dairy Sci., 87, 2004, 4057-4063.) NIST Spectra nist ri
      1396 (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: 83341; 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: 83341; 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.) NIST Spectra nist ri
      1388 (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(5min) => 4C/min => 160C => 8C/min => 240C (15min); CAS no: 83341; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Kim, T.H.; Lee, S.M.; Kim, Y.-S.; Kim, K.H.; Oh, S.; Lee, H.J., Aroma dilution method using GC injector split ratio for volatile compounds extracted by headspace solid phase microextraction, Food Chem., 83, 2003, 151-158.) NIST Spectra nist ri
      1383 (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: 250 C; End time: 4 min; Start time: 2 min; CAS no: 83341; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Peterson, D.G.; Reineccius, G.A., Characterization of the volatile compounds that constitute fresh sweet cream butter aroma, Flavour Fragr. J., 18, 2003, 215-220., 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: 250 C; End time: 4 min; Start time: 2 min; CAS no: 83341; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Peterson, D.G.; Reineccius, G.A., Determination of the aroma impact compounds in heated sweet cream butter, Flavour Fragr. J., 18, 2003, 320-324.) NIST Spectra nist ri
      1394 (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: 83341; 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
      1398 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35 C (2 min) ^ 40 C/min -> 50 C (2 min) ^ 4 C/min -> 230 C; CAS no: 83341; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zehentbauer, G.; Reineccius, G.A., Determination of key aroma components of cheddar cheese using dynamic headspace dilution assay, Flavour Fragr. J., 17, 2002, 300-305.) NIST Spectra nist ri
      1395 (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: 83341; 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
      1401 (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: 2 K/min; Start T: 40 C; End T: 200 C; End time: 30 min; Start time: 5 min; CAS no: 83341; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lee, G.-H.; Suriyaphan, O.; Cadwallader, K.R., Aroma components of cooked tail meat of American lobster (Homarus americanus), J. Agric. Food Chem., 49, 2001, 4324-4332.) NIST Spectra nist ri
      1400 (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(2min)=>6C/min=>180C=>10C/min=>250C; CAS no: 83341; Active phase: DB-5MS; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Milo, C.; Reineccius, G.A., Identification and quantification of potent odorants in regular-fat and low-fat mild cheddar cheese, J. Agric. Food Chem., 45, 1997, 3590-3594.) NIST Spectra nist ri
      1390 (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: 3 K/min; Start T: 40 C; End T: 220 C; CAS no: 83341; Active phase: DB-5; Carrier gas: H2; Phase thickness: 1 um; Data type: Linear RI; Authors: Moio L.; Rillo L.; Ledda A.; Addeo F., Odorous constituents of ovine milk in relationship to diet, J. Dairy Sci., 79, 1996, 1322-1331.) NIST Spectra nist ri
      2452 (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: 225 C; End time: 25 min; Start time: 5 min; CAS no: 83341; Active phase: FFAP; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lozano P.R.; Drake M.; Benitez D.; Cadwallader K.R., Instrumental and sensory characterization of heat-induced odorants in aseptically packaged soy milk, J. Agric. Food Chem., 55, 2007, 3018-3026.) NIST Spectra nist ri
      2516 (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: 225 C; End time: 25 min; Start time: 5 min; CAS no: 83341; Active phase: FFAP; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lozano P.R.; Miracle E.R.; Krause A.J.; Drake M.; Cadwallader K.R., Effect of cold storage and packaging material on the major aroma components of sweet cream butter, J. Agric. Food Chem., 55, 2007, 7840-7846.) NIST Spectra nist ri
      2520 (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: 83341; 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
      2503 (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: 83341; 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
      2504 (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: 83341; 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., 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: 250 C; End time: 2 min; Start time: 2 min; CAS no: 83341; 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.) NIST Spectra nist ri
      2481 (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: 35 C; End T: 225 C; End time: 15 min; Start time: 5 min; CAS no: 83341; Active phase: DB-FFAP; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Avsar, Y.K.; Karagul-Yuceer, Y.; Drake, M.A.; Singh, T.K.; Yoon, Y.; Cadwallader, K.R., Characterization of nutty flavor in cheddar cheese, J. Dairy Sci., 87, 2004, 1999-2010.) NIST Spectra nist ri
      2489 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Description: 20C (5min) => 2C/min =>70C => 4C/min => 210C; CAS no: 83341; Active phase: FFAP; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Yasuhara, A., Identification of Volatile Compounds in Poultry Manure by Gas Chromatography-Mass Spectrometry, J. Chromatogr., 387, 1987, 371-378., 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: 83341; 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., 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: 15 min; Start time: 5 min; CAS no: 83341; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Avsar, Y.K.; Karagul-Yuceer, Y.; Drake, M.A.; Singh, T.K.; Yoon, Y.; Cadwallader, K.R., Characterization of nutty flavor in cheddar cheese, J. Dairy Sci., 87, 2004, 1999-2010.) NIST Spectra nist ri
      2486 (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: 10 min; Start time: 2 min; CAS no: 83341; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Mahajan, S.S.; Goddik, L.; Qian, M.C., Aroma Compounds in Sweet Whey Powder, J. Dairy Sci., 87, 2004, 4057-4063.) NIST Spectra nist ri
      2496 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 35 C; End T: 240 C; End time: 6 min; Start time: 2 min; CAS no: 83341; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Peterson, D.G.; Reineccius, G.A., Characterization of the volatile compounds that constitute fresh sweet cream butter aroma, Flavour Fragr. J., 18, 2003, 215-220.) NIST Spectra nist ri
      2468 (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: 83341; Active phase: DB-Wax; 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
      2477 (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: 83341; 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
      2505 (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: 83341; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lee, G.-H.; Suriyaphan, O.; Cadwallader, K.R., Aroma components of cooked tail meat of American lobster (Homarus americanus), J. Agric. Food Chem., 49, 2001, 4324-4332.) NIST Spectra nist ri
      2514 (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 => 10C/min => 240C(5min); CAS no: 83341; Active phase: DB-FFAP; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Munk, S.; Johansen, C.; Stahnke, L.H.; Adler-Nissen, J., Microbial survival and odor in laundry, Journal of Surfactants and Detergents, 4(4), 2001, 385-394.) NIST Spectra nist ri
      2523 (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: 83341; 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
      2492 (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: 35 C; End T: 195 C; End time: 90 min; Start time: 5 min; CAS no: 83341; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chung, H.Y., Volatile components in crabmeats of Charybdis feriatus, J. Agric. Food Chem., 47, 1999, 2280-2287.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 265.1±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.3±3.0 kJ/mol
Flash Point: 112.5±11.3 °C
Index of Refraction: 1.655
Molar Refractivity: 43.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.60
ACD/LogD (pH 5.5): 2.59
ACD/BCF (pH 5.5): 54.33
ACD/KOC (pH 5.5): 607.50
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 7.4): 54.33
ACD/KOC (pH 7.4): 607.50
Polar Surface Area: 16 Å2
Polarizability: 17.2±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 118.1±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) =  2.60
    Log Kow (Exper. database match) =  2.60
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  267.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  53.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0023  (Modified Grain method)
    MP  (exp database):  97.5 deg C
    BP  (exp database):  266 deg C
    VP  (exp database):  5.55E-03 mm Hg at 25 deg C
    Subcooled liquid VP: 0.0289 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):  547.6
       log Kow used: 2.60 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  498 mg/L (25 deg C)
        Exper. Ref:  PEARLMAN,RS ET AL (1984)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  187.55 mg/L
    Wat Sol (Exper. database match) =  498.00
       Exper. Ref:  PEARLMAN,RS ET AL (1984)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.78E-007  atm-m3/mole
   Group Method:   2.13E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.250E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (exp database)
  Log Kaw used:  -4.398  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.998
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7398
   Biowin2 (Non-Linear Model)     :   0.8485
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8344  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5899  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4044
   Biowin6 (MITI Non-Linear Model):   0.4126
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0128
 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):  3.85 Pa (0.0289 mm Hg)
  Log Koa (Koawin est  ): 6.998
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.79E-007 
       Octanol/air (Koa) model:  2.44E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.81E-005 
       Mackay model           :  6.23E-005 
       Octanol/air (Koa) model:  0.000195 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.1360 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.52E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1647
      Log Koc:  3.217 

 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 = 1.302 (BCF = 20.04)
       log Kow used: 2.60 (expkow database)

 Volatilization from Water:
    Henry LC:  2.13E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:        316  hours   (13.17 days)
    Half-Life from Model Lake :       3543  hours   (147.6 days)

 Removal In Wastewater Treatment:
    Total removal:               3.53  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.31  percent
    Total to Air:                0.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.139           1.28         1000       
   Water     27              360          1000       
   Soil      72.7            720          1000       
   Sediment  0.221           3.24e+003    0          
     Persistence Time: 444 hr




                    

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