ChemSpider 2D Image | I3703CL967 | C5H8O2

I3703CL967

  • Molecular FormulaC5H8O2
  • Average mass100.116 Da
  • Monoisotopic mass100.052429 Da
  • ChemSpider ID17494

More details:






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

221-685-4 [EINECS]
2-Methyl tetrahydrofuran-3-one
2-Methyldihydro-3(2H)-furanon [German] [ACD/IUPAC Name]
2-Methyldihydro-3(2H)-furanone [ACD/IUPAC Name]
2-Méthyldihydro-3(2H)-furanone [French] [ACD/IUPAC Name]
2-methyldihydrofuran-3(2H)-one
2-Methyltetrahydrofuran-3-one
3(2H)-Furanone, dihydro-2-methyl- [ACD/Index Name]
3188-00-9 [RN]
I3703CL967
More...

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

277487_ALDRICH [DBID]
BRN 1341334 [DBID]
CCRIS 4693 [DBID]
FEMA No. 3373 [DBID]
MFCD00010423 [DBID]
W337307_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Yellow liquid Novochemy [NC-29952]
    • Safety:

      10/22/2013 12:00:00 AM Alfa Aesar B20890
      10-22 Alfa Aesar B20890
      20/21/36/37/39 Novochemy [NC-29952]
      22-Oct Alfa Aesar B20890
      3 Alfa Aesar B20890
      36 Alfa Aesar B20890
      36/37/38 Novochemy [NC-29952]
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar B20890
      Flammable/Harmful SynQuest 2H17-1-Y3
      GHS02; GHS07 Biosynth Q-100397
      GHS02; GHS07; GHS09 Novochemy [NC-29952]
      H226; H302 Biosynth Q-100397
      H226-H302 Alfa Aesar B20890
      H332; H403 Novochemy [NC-29952]
      IRRITANT Matrix Scientific 075308
      P210-P280-P240-P303+P361+P353-P403+P235-P501a Alfa Aesar B20890
      P280; P301+P312 Biosynth Q-100397
      P305+P351+P338; P376; P270 Novochemy [NC-29952]
      R52/53 Novochemy [NC-29952]
      Toxic SynQuest 2H17-1-Y3, 65791
      Warning Alfa Aesar B20890
      Warning Biosynth Q-100397
      Warning Novochemy [NC-29952]
  • Gas Chromatography
    • Retention Index (Kovats):

      821 (estimated with error: 89) NIST Spectra mainlib_237228, replib_57712
      776 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 220 C; Start time: 4 min; CAS no: 3188009; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Takeoka, G.; Perrino, C., Jr.; Buttery, R., Volatile constituents of used frying oils, J. Agric. Food Chem., 44, 1996, 654-660.) NIST Spectra nist ri
      777 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 220 C; Start time: 4 min; CAS no: 3188009; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Takeoka, G.; Perrino, C., Jr.; Buttery, R., Volatile constituents of used frying oils, J. Agric. Food Chem., 44, 1996, 654-660.) NIST Spectra nist ri
      782 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.28 mm; Column length: 80 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 80 C; End T: 200 C; CAS no: 3188009; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Shibamoto, T.; Kamiya, Y.; Mihara, S., Isolation and identification of volatile compounds in cooked meat: sukiyaki, J. Agric. Food Chem., 29, 1981, 57-63.) NIST Spectra nist ri
      760 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 6 m; Column type: Packed; Start T: 120 C; CAS no: 3188009; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Viani, R.; Muggler-Chavan, F.; Reymond, D.; Egli, R.H., 196. Sur la composition de l'arome de cafe, Helv. Chim. Acta, 48(195-196), 1965, 1809-1815.) NIST Spectra nist ri
      1270 (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: 190 C; Start time: 6 min; CAS no: 3188009; Active phase: DB-Wax; Carrier gas: He; Data type: Kovats RI; Authors: Shimoda, M.; Shibamoto, T., Isolation and identification of headspace volatiles from brewed coffee with an on-column GC/MS method, J. Agric. Food Chem., 38(3), 1990, 802-804.) NIST Spectra nist ri
      1249 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.28 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 3188009; Active phase: Carbowax 20M; Carrier gas: N2; Data type: Kovats RI; Authors: Shibamoto, T.; Kamiya, Y.; Mihara, S., Isolation and identification of volatile compounds in cooked meat: sukiyaki, J. Agric. Food Chem., 29, 1981, 57-63.) NIST Spectra nist ri
      1251 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.28 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 190 C; CAS no: 3188009; Active phase: Carbowax 20M; Carrier gas: He; Data type: Kovats RI; Authors: Tressl, R.; Friese, L.; Fendesack, F.; Koppler, H., Gas chromatographic--mass spectrometric investigation of hop aroma constituents in beer, J. Agric. Food Chem., 26(6), 1978, 1422-1426.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      775 (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 =>85C=>1C/min =>145C=>3C/min =>250C(30min); CAS no: 3188009; Active phase: CP Sil 5 CB; Phase thickness: 1.2 um; Data type: Normal alkane RI; Authors: Counet, C.; Ouwerx, C.; Rosoux, D.; Collin, S., Relationship between procyanidin and flavor contents of cocoa liquors from different origins, J. Agric. Food Chem., 52, 2004, 6243-6249., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 3188009; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      791.2 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 270 C; Start time: 3 min; CAS no: 3188009; Active phase: DB-Petro 100; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Lu, X.; Cai, J.; Kong, H.; Wu, M.; Hua, R.; Zhao, M.; Liu, J.; Xu, G., Analysis of cigarette smoke condensates by comprehensive two-dimensional gas chromatography/time-of-flight mass spectrometry. I. Acidic fraction, Anal. Chem., 75(17), 2003, 4441-4451.) NIST Spectra nist ri
      781 (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=>85C=>1C/min=>145C=3C/min=>250C(30min); CAS no: 3188009; Active phase: CP Sil 5 CB; Phase thickness: 1.2 um; Data type: Normal alkane RI; Authors: Counet, C.; Callemien, D.; Ouwerx, C.; Collin, S., Use of gas chromatography-olfactometry to identify key odorant compounds in dark chocolate. Comparison of samples before and after conching, J. Agric. Food Chem., 50, 2002, 2385-2391., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 280 C; CAS no: 3188009; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Tai, C.-Y.; Ho, C.-T., Influence of glutathione oxidation and pH on thermal formation of Maillard-type volatile compounds, J. Agric. Food Chem., 46(6), 1998, 2260-2265.) NIST Spectra nist ri
      780 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 260 C; CAS no: 3188009; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Chen, J.; Ho, C.-T., Comparison of volatile generation in serine/threonine/glutamine-ribose/glucose/fructose model systems, J. Agric. Food Chem., 47, 1999, 643-647., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 260 C; CAS no: 3188009; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Chen, J.; Ho, C.-T., Volatile compounds generated in serine-monosaccharide model systems, J. Agric. Food Chem., 46(4), 1998, 1518-1522.) NIST Spectra nist ri
      779 (Program type: Ramp; Column cl... (show more) ass: 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: 260 C; CAS no: 3188009; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Chen, J.; Ho, C.-T., Volatile compounds formed from thermal degradation of glucosamine in a dry system, J. Agric. Food Chem., 46(5), 1998, 1971-1974.) NIST Spectra nist ri
      770 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 250 C; CAS no: 3188009; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Flath, R.A.; Matsumoto, K.E.; Binder, R.G.; Cunningham, R.T.; Mon, T.R., Effect of pH on the volatiles of hydrolyzed protein insect baits, J. Agric. Food Chem., 37(3), 1989, 814-819.) NIST Spectra nist ri
      774 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 250 C; CAS no: 3188009; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Flath, R.A.; Matsumoto, K.E.; Binder, R.G.; Cunningham, R.T.; Mon, T.R., Effect of pH on the volatiles of hydrolyzed protein insect baits, J. Agric. Food Chem., 37(3), 1989, 814-819.) NIST Spectra nist ri
      800.2 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.03 in; Column length: 1000 ft; Column type: Capillary; Heat rate: 4 K/min; Start T: 80 C; End T: 225 C; Start time: 5 min; CAS no: 3188009; Active phase: SF-96; Data type: Normal alkane RI; Authors: Mussinan, C.J.; Walradt, J.P., Volatile constituents of pressure cooked pork liver, J. Agric. Food Chem., 22(5), 1974, 827-831.) NIST Spectra nist ri
      806 (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(2min) =>20C/min =>80C (1min) =>20C/min =>100C(1min) =>30C/min =>230C(3min); CAS no: 3188009; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ho, C.W.; Wan Aida, W.M.; Maskat, M.Y.; Osman, H., Changes in volatile compounds of palm sap (Arenga pinnata) during the heating process for production of palm sugar, Food Chem., 102, 2007, 1156-1162., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.18 mm; Column length: 10 m; Column type: Capillary; CAS no: 3188009; Active phase: SLB-5MS; Carrier gas: Helium; Phase thickness: 0.18 um; Data type: Normal alkane RI; Authors: Risticevic, S.; Carasek, E.; Pawliszyn, J., Headspace solid-phase microextraction-gas chromatographic-time-of-flight mass spectrometric methodology for geographical origin verification of coffee, Anal. Chim. Acta, 617, 2008, 72-84.) NIST Spectra nist ri
      812 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.18 mm; Column length: 10 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 295 C; Start time: 1.5 min; CAS no: 3188009; Active phase: SLB-5MS; Carrier gas: Helium; Phase thickness: 0.18 um; Data type: Normal alkane RI; Authors: Risticevic, S.; Carasek, E.; Pawliszyn, J., Headspace solid-phase microextraction-gas chromatographic-time-of-flight mass spectrometric methodology for geographical origin verification of coffee, Anal. Chim. Acta, 617, 2008, 72-84.) NIST Spectra nist ri
      819 (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: 4 K/min; Start T: 60 C; End T: 250 C; Start time: 5 min; CAS no: 3188009; Active phase: DB-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Fadel, H.H.M.; Mageed, M.A.A.; Lotfy, S.N., Quality and flavour stability of coffee substitute prepared by extrusion of wheat germ and chicory roots, Amino Acids, , 2006.) NIST Spectra nist ri
      816 (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: 4 K/min; Start T: 50 C; End T: 250 C; Start time: 5 min; CAS no: 3188009; Active phase: DB-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Fadel, H.H.M.; Mageed, M.A.A.; Samad, A.K.M.E.A.; Lotfy, S.N., Cocoa substitute: Evaluation of sensory qualities and flavour stability, Eur. Food Res. Technol., 223, 2006, 125-131.) NIST Spectra nist ri
      807 (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: 4 K/min; Start T: 40 C; End T: 270 C; End time: 5 min; Start time: 4 min; CAS no: 3188009; Active phase: MDN-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: van Loon, W.A.M.; Linssen, J.P.H.; Legger, A.; Posthumus, M.A.; Voragen, A.G.J., Identification and olfactometry of French fries flavour extracted at mouth conditions, Food Chem., 90, 2005, 417-425.) NIST Spectra nist ri
      810 (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: 3188009; Active phase: DB-5; Phase thickness: 1.05 um; Data type: Normal alkane RI; Authors: Garcia-Estaban, M.; Ansorena, D.; Astiasaran, I.; Ruiz, J., Study of the effect of different fiber coatings and extraction conditions on dry cured ham volatile compounds extracted by solid-phase microextraction (SPME), Talanta, 64, 2004, 458-466., 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: 3188009; 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
      808 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 40C (4min) => 2C/min => 90C =>4C/min =>130C => 8C/min =>250 C (10min); CAS no: 3188009; Active phase: BPX-5; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Machiels, D.; van Ruth, S.M.; Posthumus, M.A.; Istasse, L., Gas chromatography-olfactometry analysis of the volatile compounds of two commercial Irish beef meats, Talanta, 60, 2003, 755-764.) NIST Spectra nist ri
      804 (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: 60 C; End T: 280 C; End time: 40 min; Start time: 10 min; CAS no: 3188009; Active phase: DB-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pino, J.A.; Marbot, R.; Fuentes, V., Characterization of volatiles in Bullock's heart (Annona reticulata L.) fruit cultivars from Cuba, J. Agric. Food Chem., 51, 2003, 3836-3839.) NIST Spectra nist ri
      797.8 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: -30 C; End T: 250 C; Start time: 3 min; CAS no: 3188009; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: Vercellotti, J.R.; Kuan, J.-C.W.; Liu, R.H.; Legendre, M.G.; St Angelo, A.J.; Dupuy, H.P., Analysis of volatile heteroatomic meat flavor principles by purge-and-trap/gas chromatography-mass spectrometry, J. Agric. Food Chem., 35(6), 1987, 1030-1035.) NIST Spectra nist ri
      1276 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 15 K/min; Start T: 45 C; End T: 220 C; CAS no: 3188009; Active phase: HP-FFAP; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Wanakhachornkrai, P.; Lertsiri, S., Analytical, nutritional, and clinical methods. Comparison of determination method for volatile compounds in Thai soy sauce, Food Chem., 83, 2003, 619-629., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 15 K/min; Start T: 45 C; End T: 220 C; CAS no: 3188009; Active phase: HP-FFAP; Carrier gas: Helium; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Wanakhachornkrai, P.; Lertsiri, S., Comparison of determination method for volatile compounds in Thai soy sauce, Analytical, Nutritional and Clinical Methods, , 9999, 1-11.) NIST Spectra nist ri
      1286 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 15 K/min; Start T: 45 C; End T: 220 C; CAS no: 3188009; Active phase: HP-FFAP; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Wanakhachornkrai, P.; Lertsiri, S., Analytical, nutritional, and clinical methods. Comparison of determination method for volatile compounds in Thai soy sauce, Food Chem., 83, 2003, 619-629., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 15 K/min; Start T: 45 C; End T: 220 C; CAS no: 3188009; Active phase: HP-FFAP; Carrier gas: Helium; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Wanakhachornkrai, P.; Lertsiri, S., Comparison of determination method for volatile compounds in Thai soy sauce, Analytical, Nutritional and Clinical Methods, , 9999, 1-11.) NIST Spectra nist ri
      1282 (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: 210 C; End time: 70 min; Start time: 5 min; CAS no: 3188009; Active phase: DB-Wax; Carrier gas: Helium; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Moon, J.-K.; Shibamoto, T., Role of roasting conditions in the profile of volatile flavor chemicals formed from coffee beans, J. Agric. Food Chem., 57(13), 2009, 5823-5831.) NIST Spectra nist ri
      1271 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Description: 45 0C (15 min) ^ 3 0C/min -> 75 0C ^ 5 0C/min -> 180 0C (10 min); CAS no: 3188009; Active phase: Supelcowax 10; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Soria, A.C.; Martinez-Castro, I.; Sanz, J., Some aspects of dynamic headspace analysis of volatile components in honey, Foog Res. International, 41, 2008, 838-848., Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Description: 45 0C (15 min) ^ 3 0C/min -> 75 0C ^ 5 0C/min -> 180 0C (10 min); CAS no: 3188009; Active phase: Supelcowax-10; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Soria, A.C.; Martinez-Castro, I.; Sanz, J., Study of the precision in the purge-and-trap-gas-chromatography-mass-spectrometry analysis of volatile compounds in honey, J. Chromatogr. A., 1216, 2009, 3300-3304., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 45 C; End T: 190 C; End time: 50 min; Start time: 2 min; CAS no: 3188009; Active phase: HP-Innowax; Carrier gas: Helium; Phase thickness: 0.20 um; Data type: Normal alkane RI; Authors: Soria, A.C.; Sanz, J.; Martinez-Castro, I., SPME followed by GC-MS: a powerful technique for qualitative analysis of honey volatiles, Eur. Food Res. Technol., , 2008, 1-12.) NIST Spectra nist ri
      1267 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 44 0C ^ 3 0C/min -> 170 0C ^ 8 0C/min -> 250 0C; CAS no: 3188009; Active phase: DB-Wax; Carrier gas: Hydrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Gonzalez-Rios, O.; Suarez-Quiroz, M.L.; Boulanger, R.; Barel, M.; Guyot, B.; Guiraud, J.-P.; Schorr-Galindo, S., Impact of "ecological" post-harvest processing of coffee aroma: II Roasted coffee., J. Food Composition & Analysis, 20, 2007, 297-307.) NIST Spectra nist ri
      1283 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 3188009; Active phase: DB-Wax; Carrier gas: Hydrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Gonzalez-Rios, O.; Suarez-Quiroz, M.L.; Boulanger, R.; Barel, M.; Guyot, B.; Guiraud, J.-P.; Schorr-Galindo, S., Impact of "ecological" post-harvest processing of coffee aroma: II Roasted coffee., J. Food Composition & Analysis, 20, 2007, 297-307., 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: 190 C; Start time: 6 min; CAS no: 3188009; Active phase: HP-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Maeztu, L.; Sanz, C.; Andueza, S.; de Pena, M.P.; Bello, J.; Cid, C., Characterization of espresso coffee aroma by static headspace GC-MS and sensory flavor profile, J. Agric. Food Chem., 49, 2001, 5437-5444., 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: 190 C; Start time: 6 min; CAS no: 3188009; Active phase: HP-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Sanz, C.; Ansorena, D.; Bello, J.; Cid, C., Optimizing headspace temperature and time sampling for identification of volatile compounds in ground roasted Arabica coffee, J. Agric. Food Chem., 49, 2001, 1364-1369., 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: 190 C; Start time: 6 min; CAS no: 3188009; Active phase: HP-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Sanz, C.; Maeztu, L.; Zapelena, M.J.; Bello, J.; Cid, C., Profiles of volatile compounds and sensory analysis of three blends of coffee: influence of different proportions of Arabica and Robusta and influence of roasting coffee with sugar, J. Sci. Food Agric., 82, 2002, 840-847.) NIST Spectra nist ri
      1242 (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: 200 C; End time: 90 min; CAS no: 3188009; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Fujioka, K.; Shibamoto, T., Quantitation of volatiles and nonvolatile acids in an extract from coffee beverages: correlation with antioxidant activity, J. Agric. Food Chem., 54, 2006, 6054-6058.) NIST Spectra nist ri
      1274 (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: 230 C; Start time: 8 min; CAS no: 3188009; Active phase: TC-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Ishikawa, M.; Ito, O.; Ishizaki, S.; Kurobayashi, Y.; Fujita, A., Solid-phase aroma concentrate extraction (SPACE ): a new headspace technique for more sensitive analysis of volatiles, Flavour Fragr. J., 19, 2004, 183-187.) NIST Spectra nist ri
      1275 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 45 C; End T: 190 C; End time: 50 min; Start time: 2 min; CAS no: 3188009; Active phase: HP-Innowax; Carrier gas: He; Phase thickness: 0.2 um; Data type: Normal alkane RI; Authors: Soria, A.C.; Gonzalez, M.; de Lorenzo, C.; Martinez-Castro, I.; Sanza, J., Characterization of artisanal honeys from Madrid (Central Spain) on the basis of their melissopalynological, physicochemical and volatile composition data, Food Chem., 85, 2004, 121-130.) NIST Spectra nist ri
      1277.9 (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: 220 C; End time: 50 min; Start time: 3 min; CAS no: 3188009; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lu, X.; Cai, J.; Kong, H.; Wu, M.; Hua, R.; Zhao, M.; Liu, J.; Xu, G., Analysis of cigarette smoke condensates by comprehensive two-dimensional gas chromatography/time-of-flight mass spectrometry. I. Acidic fraction, Anal. Chem., 75(17), 2003, 4441-4451.) NIST Spectra nist ri
      1246.1 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Description: 40C(5min) => 20C/min =>100C (1min) =>3C/min => 230C(40min); CAS no: 3188009; Active phase: FFAP; Carrier gas: He; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: Mancilla-Margalli, N.A.; Lopez, M.G., Generation of Maillard compounds from inulin during the thermal processing of Agave tequilana Weber var. azul, J. Agric. Food Chem., 50, 2002, 806-812.) NIST Spectra nist ri
      1306 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 200 C; Start time: 10 min; CAS no: 3188009; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Girard, B.; Durance, T., Headspace volatiles of sockeye and pink salmon as affected by retort process, Food Chem. Toxicol., 65(1), 2000, 34-39.) NIST Spectra nist ri
      1277 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 40C(10min) => 3C/min => 190C =>10C/min =>250C(5min); CAS no: 3188009; Active phase: CP-Wax 52CB; Phase thickness: 1.2 um; Data type: Normal alkane RI; Authors: Muresan, S.; Eillebrecht, M.A.J.L.; de Rijk, T.C.; de Jonge, H.G.; Leguijt, T.; Nijhuis, H.H., Aroma profile development of intermediate chocolate products. I. Volatile constituents of block-milk, Food Chem., 68, 2000, 167-174.) NIST Spectra nist ri
      1254 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 170 C; End time: 60 min; Start time: 4 min; CAS no: 3188009; Active phase: DB-Wax; Data type: Normal alkane RI; Authors: Buttery, R.G.; Orts, W.J.; Takeoka, G.R.; Nam, Y., Volatile flavor components of rice cakes, J. Agric. Food Chem., 47, 1999, 4353-4356.) NIST Spectra nist ri
      1243 (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: 3188009; 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
      1257.9 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 15 K/min; Start T: 40 C; End T: 180 C; End time: 15 min; Start time: 5 min; CAS no: 3188009; Active phase: BP-20; Carrier gas: He; Phase thickness: 0.2 um; Data type: Normal alkane RI; Authors: Ramos, E.; Valero, E.; Ibanez, E.; Reglero, G.; Tabera, J., Obtention of a brewed coffee aroma extract by an optimized supercritical CO2-based process, J. Agric. Food Chem., 46, 1998, 4011-4016.) NIST Spectra nist ri
      1263 (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; Start time: 2 min; CAS no: 3188009; Active phase: DB-Wax; Carrier gas: He; Data type: Normal alkane RI; Authors: Umano, K.; Hagi, Y.; Nakahara, K.; Shyoji, A.; Shibamoto, T., Volatile chemicals formed in the headspace of a heated D-glucose/L-cysteine Maillard model system, J. Agric. Food Chem., 43, 1995, 2212-2218.) NIST Spectra nist ri
      1245 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 180 C; Start time: 4 min; CAS no: 3188009; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Kawakami, M.; Kobayashi, A., Volatitle constituents of greem mate and roasted mate, J. Agric. Food Chem., 39(7), 1991, 1275-1279.) NIST Spectra nist ri
      1272 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.75 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 70 C; End T: 180 C; Start time: 4 min; CAS no: 3188009; Active phase: Carbowax 20M; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Arnoldi, A.; Arnoldi, C.; Baldi, O.; Griffini, A., Flavor components in the Maillard reaction of different amino acids with fructose in cocoa butter-water. Qualitative and quantitative analysis of pyrazines, J. Agric. Food Chem., 36(5), 1988, 988-992.) NIST Spectra nist ri
      1250 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.64 mm; Column length: 150 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 50 C; End T: 170 C; End time: 60 min; Start time: 30 min; CAS no: 3188009; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Buttery, R.G.; Ling, L.C.; Teranishi, R.; Mon, T.R., Insect attractants: volatiles of hydrolizyed protein insect baits, J. Agric. Food Chem., 31, 1983, 689-692.) NIST Spectra nist ri
      1247.9 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.03 in; Column length: 500 ft; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 190 C; Start time: 2 min; CAS no: 3188009; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Kinlin, T.E.; Muralidhara, R.; Pittet, A.O.; Sanderson, A.; Walradt, J.P., Volatile components of roasted filberts, J. Agric. Food Chem., 20(5), 1972, 1021-1028.) NIST Spectra nist ri
    • Retention Index (Linear):

      768.1 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 270 C; CAS no: 3188009; Active phase: DB-Petro; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Pang T.; Zhu S.; Lu X.; Xu G., Identification of unknown compounds on the basis of retention index data in comprehensive two-dimensional gas chromatography, J. Sep. Sci., 30, 2007, 868-874.) NIST Spectra nist ri
      751 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 50 C; End T: 250 C; CAS no: 3188009; Active phase: SE-30; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Misharina, T.A.; Golovnya, R.V.; Strashnenko, E.S.; Medvedeva, I.B., Sorbtion-structural mass-spectrometric characteristics of volatile components of model systems and flavor compounds with meat odor, Zh. Anal. Khim., 49(7), 1994, 722-728.) NIST Spectra nist ri
      774 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Description: 20C(0.5min)=>fast=>60C=>4C/min=>250C; CAS no: 3188009; Active phase: HP-PONA; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Maignial, L.; Pibarot, P.; Bonetti, G.; Chaintreau, A.; Marion, J.P., Simultaneous distillation-extraction under static vacuum: isolation of volatile compounds at room temperature, J. Chromatogr., 606, 1992, 87-94.) NIST Spectra nist ri
      773 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 220 C; End time: 30 min; CAS no: 3188009; Active phase: HP-1; Phase thickness: 1.5 um; Data type: Linear RI; Authors: Zhang, Y.; Dorjpalam, B.; Ho, C.-T., Contribution of peptides to volatile formation in the Maillard reaction of casein hydrolysate with glucose, J. Agric. Food Chem., 40, 1992, 2467-2471.) NIST Spectra nist ri
      776 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 260 C; End time: 40 min; CAS no: 3188009; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.05 um; Data type: Linear RI; Authors: Izzo, H.V.; Ho, C.-T., Isolation and identification of the volatile components of an extruded autolyzed yeast extract, J. Agric. Food Chem., 39, 1991, 2245-2248.) NIST Spectra nist ri
      775 (Program type: Ramp; Column cl... (show more) ass: 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: 220 C; End time: 10 min; CAS no: 3188009; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zhang, Y.; Ho, C.-T., Comparison of the volatile compounds formed from the thermal reaction of glucose with cysteine and glutathione, J. Agric. Food Chem., 39, 1991, 760-763.) NIST Spectra nist ri
      805 (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: 5 min; Start time: 5 min; CAS no: 3188009; Active phase: SPB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Deport, C.; Ratel, J.; Berdague, J.-L.; Engel, E., Comprehensive combinatory standard correction: A calibration method for handling instrumental drifts of gas chromatography-mass spectrometry systems, J. Chromatogr. A, 1116, 2006, 248-258.) NIST Spectra nist ri
      804 (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: 60 C; End T: 250 C; End time: 20 min; Start time: 2 min; CAS no: 3188009; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Mesa, J.; Munoz, Y.; Marti, M.P.; Marbot, R., Volatile components from mango (Mangifera indica L.) cultivars, J. Agric. Food Chem., 53, 2005, 2213-2223.) NIST Spectra nist ri
      817 (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: 4 K/min; Start T: 60 C; End T: 250 C; End time: 10 min; Start time: 5 min; CAS no: 3188009; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Ames, J.M.; Guy, R.C.E.; Kipping, G.J., Effect of pH, temperature, and moisture on the formation of volatile compounds in glycine/glucose model systems, J. Agric. Food Chem., 49, 2001, 4315-4323.) NIST Spectra nist ri
      812 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 0C(5min) => 40C/min =>40C (2min) => 4C/min =>280C; CAS no: 3188009; Active phase: CP-Sil 8CB-MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Elmore, J.S.; Mottram, D.S.; Enser, M.; Wood, J.D., The effects of diet and breed on the volatile compounds of cooked lamb, Meat Sci., 55, 2000, 149-159., 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: 4 K/min; Start T: 40 C; End T: 280 C; Start time: 2 min; CAS no: 3188009; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Elmore, J.S.; Mottram, D.S.; Hierro, E., Two-fibre solid-phase microextraction combined with gas chromatography-mass spectrometry for the analysis of volatile aroma compounds in cooked pork, J. Chromatogr. A, 905, 2000, 233-240.) NIST Spectra nist ri
      821 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: oC(5min) =>60C/min => 60C (5min) =>4C/min =>250C; CAS no: 3188009; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Parker, J.K.; Hassell, G.M.E.; Mottram, D.S.; Guy, R.C.E., Sensory and instrumental analyses of volatiles generated during the extrusion cooking of oat flours, J. Agric. Food Chem., 48, 2000, 3497-3506.) NIST Spectra nist ri
      830 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 0C(5min) => 40C/min =>40C(2min) => 4C/min => 280C; CAS no: 3188009; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Elmore, J.S.; Mottram, D.S.; Enser, M.; Wood, J.D., Effect of the polyunsaturated fatty acid composition of beef muscle on the profile of aroma volatiles, J. Agric. Food Chem., 47, 1999, 1619-1625.) NIST Spectra nist ri
      1266 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C(8min) =>4C/min =>60C =>6C/min =>160C=>20C/min =>200C(1min); CAS no: 3188009; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Bianchi, F.; Careri, M.; Mangia, A.; Musci, M., Retention indices in the analysis of food aroma volatile compounds in temperature-programmed gas chromatography: Database creation and evaluation of precision and robustness, J. Sep. Sci., 39, 2007, 563-572.) NIST Spectra nist ri
      1288 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C(8min) =>4C/min =>60C =>6C/min =>160C=>20C/min =>200C(1min); CAS no: 3188009; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Bianchi, F.; Careri, M.; Mangia, A.; Musci, M., Retention indices in the analysis of food aroma volatile compounds in temperature-programmed gas chromatography: Database creation and evaluation of precision and robustness, J. Sep. Sci., 39, 2007, 563-572.) NIST Spectra nist ri
      1260 (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: 250 C; End time: 15 min; Start time: 5 min; CAS no: 3188009; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Pozo-Bayon M.A.; Ruiz-Rodriguez A.; Pernin K.; Cayot N., Influence of eggs on the aroma composition of a sponge cake and on the aroma release in model studies on flavored sponge cakes, J. Agric. Food Chem., 55, 2007, 1418-1426.) NIST Spectra nist ri
      1269 (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; End time: 10 min; CAS no: 3188009; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Lopez-Galilea I.; Fournier N.; Cid C.; Guichard E., Changes in headspace volatile concentrations of coffee brews caused by the roasting process and the brewing procedure, J. Agric. Food Chem., 54, 2006, 8560-8566.) NIST Spectra nist ri
      1268 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 20C(0.5min)=>fast=>60C=>4C/min=>220C; CAS no: 3188009; Active phase: Supelcowax-10; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Maignial, L.; Pibarot, P.; Bonetti, G.; Chaintreau, A.; Marion, J.P., Simultaneous distillation-extraction under static vacuum: isolation of volatile compounds at room temperature, J. Chromatogr., 606, 1992, 87-94., 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: 3188009; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chung, H.Y.; Yung, I.K.S.; Kim, J.-S., Comparison of volatile components in dried scallops (Chlamys farreri and Patinopecten yessoensis) prepared by boiling and steaming methods, J. Agric. Food Chem., 49, 2001, 192-202., 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: 3188009; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chung, H.-Y.; Yung, I.K.S.; Ma, W.C.J.; Kim, J.-S., Analysis of volatile components in frozen and dried scallops (Patinopecten yessoensis) by gas chromatography/mass spectrometry, Food Res. Int., 35, 2002, 43-53.) NIST Spectra nist ri
      1286 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 200 C; CAS no: 3188009; Active phase: CP-Wax 52CB; Carrier gas: H2; Data type: Linear RI; Authors: Liu, T.-T.; Yang, T.-S.; Wu, C.-M., Changes of volatiles in soy sauce-stewed pork during cold storage and reheating, J. Sci. Food Agric., 81, 2001, 1547-1552.) NIST Spectra nist ri
      1304 (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: 20 C; End T: 200 C; End time: 1 min; Start time: 1 min; CAS no: 3188009; Active phase: FFAP; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Ott, A.; Fay, L.B.; Chaintreau, A., Determination and origin of the aroma impact compounds of yogurt flavor, J. Agric. Food Chem., 45, 1997, 850-858.) NIST Spectra nist ri
      1259 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 200 C; Start time: 10 min; CAS no: 3188009; Active phase: DB-Wax; Carrier gas: He; Data type: Linear RI; Authors: Umano, K.; Hagi, Y.; Nakahara, K.; Shoji, A.; Shibamoto, T., Volatile constituents of green and ripened pineapple (Aanas comosus [L.] Merr.), J. Agric. Food Chem., 40(4), 1992, 599-603.) NIST Spectra nist ri
      1242 (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: 3188009; 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.) NIST Spectra nist ri
      1248 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.3 mm; Column type: Capillary; CAS no: 3188009; Active phase: Carbowax; Data type: Linear RI; Authors: Baltes w.; Bochmann G., Model reactions on roast aroma formation. II. Mass spectrometric identification of furans and furanones from the reaction of serine and threonine with sucrose under the conditions of coffee roasting, Z. Lebensm. Unters. Forsch., 184, 1987, 179-186.) NIST Spectra nist ri
      1249 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.3 mm; Column type: Capillary; CAS no: 3188009; Active phase: Carbowax; Data type: Linear RI; Authors: Baltes w.; Bochmann G., Model reactions on roast aroma formation. II. Mass spectrometric identification of furans and furanones from the reaction of serine and threonine with sucrose under the conditions of coffee roasting, Z. Lebensm. Unters. Forsch., 184, 1987, 179-186.) NIST Spectra nist ri
      1250 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.3 mm; Column type: Capillary; CAS no: 3188009; Active phase: Carbowax; Data type: Linear RI; Authors: Baltes w.; Bochmann G., Model reactions on roast aroma formation. II. Mass spectrometric identification of furans and furanones from the reaction of serine and threonine with sucrose under the conditions of coffee roasting, Z. Lebensm. Unters. Forsch., 184, 1987, 179-186.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 139.0±0.0 °C at 760 mmHg
Vapour Pressure: 6.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 37.6±3.0 kJ/mol
Flash Point: 53.7±16.2 °C
Index of Refraction: 1.431
Molar Refractivity: 24.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.65
ACD/LogD (pH 5.5): -0.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 18.75
ACD/LogD (pH 7.4): -0.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 18.75
Polar Surface Area: 26 Å2
Polarizability: 9.9±0.5 10-24cm3
Surface Tension: 29.4±3.0 dyne/cm
Molar Volume: 96.2±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) =  -0.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  152.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -22.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.59  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.716e+005
       log Kow used: -0.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.40E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.524E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.20  (KowWin est)
  Log Kaw used:  -4.008  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.808
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3594
   Biowin2 (Non-Linear Model)     :   0.0915
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9468  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6713  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5858
   Biowin6 (MITI Non-Linear Model):   0.6736
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0932
 Ready Biodegradability Prediction:   YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  561 Pa (4.21 mm Hg)
  Log Koa (Koawin est  ): 3.808
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.34E-009 
       Octanol/air (Koa) model:  1.58E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.93E-007 
       Mackay model           :  4.28E-007 
       Octanol/air (Koa) model:  1.26E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.0005 E-12 cm3/molecule-sec
      Half-Life =     0.486 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.834 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.1E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -0.20 (estimated)

 Volatilization from Water:
    Henry LC:  2.4E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      245.1  hours   (10.21 days)
    Half-Life from Model Lake :       2758  hours   (114.9 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.54            11.7         1000       
   Water     47.7            360          1000       
   Soil      50.7            720          1000       
   Sediment  0.0877          3.24e+003    0          
     Persistence Time: 339 hr




                    

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