ChemSpider 2D Image | Furan-2-ylmethanethiol | C5H6OS

Furan-2-ylmethanethiol

  • Molecular FormulaC5H6OS
  • Average mass114.165 Da
  • Monoisotopic mass114.013931 Da
  • ChemSpider ID7085

More details:



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

(2-Furanyl)methylmercaptan
202-628-2 [EINECS]
2-Furanmethanethiol [ACD/Index Name]
2-Furfurylmercaptan
2-Furylmethanethiol [ACD/IUPAC Name]
2-Furylméthanethiol [French] [ACD/IUPAC Name]
2-Furylmethanthiol [German] [ACD/IUPAC Name]
2-Furylmethyl mercaptan
2-Furylmethylsulfide
98-02-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

48140_FLUKA [DBID]
AI3-36709 [DBID]
BRN 0383594 [DBID]
F20408_ALDRICH [DBID]
FEMA No. 2493 [DBID]
NSC 41142 [DBID]
NSC41142 [DBID]
USAF B-58 [DBID]
W249300_ALDRICH [DBID]
ZINC00388704 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colourless oily liquid; extremely powerful and diffusive odour which on dilution becomes agreeable, coffee-like, caramellic-burnt, sweet Food and Agriculture Organization of the United Nations 2-Furanmethanethiol
    • Safety:

      10-20/21/22-36/37 Alfa Aesar B22380
      23-26-36/37 Alfa Aesar B22380
      3 Alfa Aesar B22380
      DANGER: FLAMMABLE, causes narcosis, irritation Alfa Aesar B22380
      DANGER: POISON, FLAMMABLE, causes CNS injury Alfa Aesar B22380
      H226-H302-H312-H332-H319-H335 Alfa Aesar B22380
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar B22380
      Warning Alfa Aesar B22380
  • Gas Chromatography
    • Retention Index (Kovats):

      946 (estimated with error: 89) NIST Spectra mainlib_229312, replib_1835, replib_250200
      900 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Start T: 120 C; CAS no: 98022; Active phase: OV-101; Data type: Kovats RI; Authors: Misharina, T.A.; Aerov, A.F.; Golovnya, R.V.; Stepanova, O.V.; Vysotskaya, L.E.; Gren, A.I., Retention indices of alkylfurfurylsulfides in isothermal and temperature-programmed capillary chromatography, Zh. Anal. Khim., 43(8), 1988, 1489-1493.) NIST Spectra nist ri
      901 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Start T: 130 C; CAS no: 98022; Active phase: OV-101; Data type: Kovats RI; Authors: Misharina, T.A.; Aerov, A.F.; Golovnya, R.V.; Stepanova, O.V.; Vysotskaya, L.E.; Gren, A.I., Retention indices of alkylfurfurylsulfides in isothermal and temperature-programmed capillary chromatography, Zh. Anal. Khim., 43(8), 1988, 1489-1493.) NIST Spectra nist ri
      903 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.1 m; Column type: Packed; Start T: 130 C; CAS no: 98022; Active phase: Apiezon M; Carrier gas: He or N2; Substrate: Chromosorb W, AW-DMCS; Data type: Kovats RI; Authors: Garbuzov, V.G.; Misharina, T.A.; Aerov, A.F.; Golovnya, R.V., Gas chromatographic retention indices for sulphur(II)-containing organic substances, J. Anal. Chem. USSR (Engl. Transl.), 40(4), 1985, 576-586, In original 709-720., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.1 m; Column type: Packed; Start T: 130 C; CAS no: 98022; Active phase: Apiezon M; Substrate: Chromosorb W, AW/DMS; Data type: Kovats RI; Authors: Golovnya, R.V.; Garbuzov, V.G.; Aerov, A.F., Gas chromatographic characterization of sulfur-containing compounds. 5. Thiophene, furan, and benzene derivatives, Izv. Akad. Nauk SSSR Ser. Khim., 11, 1978, 2271-2274, In original 2543-2547., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Start T: 140 C; CAS no: 98022; Active phase: OV-101; Data type: Kovats RI; Authors: Misharina, T.A.; Aerov, A.F.; Golovnya, R.V.; Stepanova, O.V.; Vysotskaya, L.E.; Gren, A.I., Retention indices of alkylfurfurylsulfides in isothermal and temperature-programmed capillary chromatography, Zh. Anal. Khim., 43(8), 1988, 1489-1493.) NIST Spectra nist ri
      1402 (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: 60 C; End T: 180 C; End time: 30 min; Start time: 4 min; CAS no: 98022; Active phase: DB-Wax; Carrier gas: He; Data type: Kovats RI; Authors: Yeo, H.C.H.; Shibamoto, T., Microwave-induced volatiles of the Maillard model system under different pH conditions, J. Agric. Food Chem., 39(2), 1991, 370-373.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      878 (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: 98022; 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: 98022; 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
      883 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 35 0C (5 min), 2 0C/min to 150 0C, 3 0C/min to 260 0C (30 min); CAS no: 98022; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Ruther, J.; Baltes, W., Sulfur-containing furans in commercial meat flavorings, J. Agric. Food Chem., 42(10), 1994, 2254-2259., 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: 98022; 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
      890 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 40C =>2C/min =>130C =>4C/min =>250C (25min); CAS no: 98022; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: Senger-Emonnot, P.; Rochard, S.; Pellegrin, F.; George, G.; Fernandez, X.; Lizzani-Cuvelier, L., Odour active aroma compounds of sea fig (Microcosmus sulcatus), Food Chem., 97, 2006, 465-471., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 98022; 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
      892 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 12 m; Column type: Capillary; Description: 35C(3min)=> 6C/min=>190C=> 30C/min =>225C; CAS no: 98022; Active phase: HP-1; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: Carpino, S.; Mallia, S.; Licitra, G.; van Soest, P.J.; Acree, T.E., Aroma compounds of some Hyblean pasture species, Flavour Fragr. J., 19, 2004, 293-297.) NIST Spectra nist ri
      896 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 10 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 35 C; End T: 225 C; Start time: 5 min; CAS no: 98022; Active phase: OV-101; Data type: Normal alkane RI; Authors: Bloss, J.; Acree, T.E.; Bloss, J.M.; Hood, W.R.; Kunz, T.H., Potential use of chemical cues for colony-mate recognition in the big brown bat, Eptesicus fuscus, J. Chem. Ecol., 28(4), 2002, 819-834.) NIST Spectra nist ri
      881 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 10 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 35 C; End T: 225 C; Start time: 3 min; CAS no: 98022; Active phase: OV-101; Carrier gas: Helium; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: Deibler, K.D.; Acree, T.E.; Lavin, E.H., Aroma analysis of coffrr brew by gas chromatography-oldfactometry, Developments in Food Sci., 40, 1998, 69-78.) NIST Spectra nist ri
      888 (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: 98022; 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
      880 (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: 4 K/min; Start T: 30 C; End T: 200 C; End time: 20 min; Start time: 25 min; CAS no: 98022; Active phase: DB-1; Data type: Normal alkane RI; Authors: Buttery, R.G.; Ling, L.C.; Stern, D.J., Studies on popcorn aroma and flavor volatiles, J. Agric. Food Chem., 45, 1997, 837-843., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 98022; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Misharina, T.A., Sorption regularities of sulfur- and oxygen-containing compounds in chromatography and their application in identification of volatile organic compounds, Diss. degree of Dr. Sci. (Chemistry), 1995, 52.) NIST Spectra nist ri
      885 (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: 60 C; End T: 220 C; CAS no: 98022; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Guntert, M.; Bruning, J.; Emberger, R.; Kopsel, Ml; Kuhn, W.; Thielmann, T.; Werkhoff, P., Identification and formation of some selected sulfur-containing flavor compounds in various meat model systems, J. Agric. Food Chem., 38, 1990, 2027-2041.) NIST Spectra nist ri
      918 (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: 98022; 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
      906 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Description: -5C(1min)=>4C/min=>50C=>6C/min=>120C=>8C/min=>250C(2min); CAS no: 98022; Active phase: DB-5; Phase thickness: 1.5 um; Data type: Normal alkane RI; Authors: Bucking, M.; Steinhart, H., Headspace GC and sensory analysis characterization of the influence of different milk additives on the flavor release of coffee beverages, J. Agric. Food Chem., 50, 2002, 1529-1534.) NIST Spectra nist ri
      899.9 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 86.3 m; Column type: Capillary; CAS no: 98022; Active phase: RTX-5; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Chen, Y.; Ho, C.-T., Effects of carosine on volatile generation from Maillard reaction of ribose and cysteine, J. Agric. Food Chem., 50, 2002, 2372-2376.) NIST Spectra nist ri
      911 (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: 98022; 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
      922 (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: 98022; 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
      910 (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(1min) => 40C/min => 60C (1min) => 6C/min => 230C; CAS no: 98022; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Matsui, T.; Guth, H.; Grosch, W., A comparative study of potent odorants in peanut, hazelnut, and pumpkin seed oils on the basis of aroma extract dilution analysis (AEDA) and gas chromatography-olfactometry of headspace samples (GCOH), Lipid - Fett, 100(2), 1998, 51-56., Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column length: 5.6 m; Column type: Packed; Description: 60C(7min), 100C(7min), 150C isothermal; CAS no: 98022; Active phase: Apiezon M; Carrier gas: N2; Substrate: Chromosorb W AW/DMCS; Data type: Normal alkane RI; Authors: Golovnya, R.V.; Misharina, T.A.; Garbuzov, V.G.; Medvedyev, F.A., Volatile sulfur containing compounds in simulated meat flavour and their comparison with the constituents of natural aroma, Nahrung, 27(3), 1983, 237-249.) NIST Spectra nist ri
      912 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column type: Capillary; Description: 0C (2min) =>6C/min => 50C (2min) =>6C/min =>230 C (10min); CAS no: 98022; Active phase: SE-54; Data type: Normal alkane RI; Authors: Guth, H.; Grosch, W., Identification of the character impact odorants of stewed beef juice by instrumental analyses and sensory studies, J. Agric. Food Chem., 42, 1994, 2862-2866., 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: 98022; 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., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 98022; Active phase: SE-54; Data type: Normal alkane RI; Authors: Guth, H.; Grosch, W., 12-Methyltridecanal, a species-specific odorant of stewed beef, Lebensm. Wiss. Technol., 26(2), 1993, 171-177.) NIST Spectra nist ri
      916 (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: 3 K/min; Start T: 35 C; End T: 250 C; End time: 45 min; Start time: 15 min; CAS no: 98022; Active phase: HG-5; Carrier gas: He; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: Drumm, T.D.; Spanier, A.M., Changes in the content of lipid autoxidation and sulfur-containing compounds in cooked beef during storage, J. Agric. Food Chem., 39(2), 1991, 336-343.) NIST Spectra nist ri
      1420 (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: 20 min; Start time: 2 min; CAS no: 98022; Active phase: DB-Wax; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Chen, G.; Song, H.; Ma, C., Aroma-active aompounds of Beijing roast duck, Flavour Fragr. J., 24, 2009, 186-191.) NIST Spectra nist ri
      1436 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (5 min) ^ 4 0C/min -> 100 0C ^ 6 0C/min -> 220 0C (40 min); CAS no: 98022; Active phase: DB-Wax; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Ferreira, V.; Juan, F.S.; Escudero, A.; Cullere, L.; Fernandez-Zurbano, P.; Saenz-Navajas, M.P.; Cacho, J., Modeling quality of premium Spanish red wines from gas chromatography-olfactometry data, J. Agr. Food. Chem., 57(16), 2009, 7490-7498., Program type: Ramp; Column cl... (show more) ass: Standard 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: 98022; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 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
      1421 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; CAS no: 98022; Active phase: HP-Innowax; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Viegas, M.C.; Bassoli, D.G., Utilizacao do indice de retencao linear para caracterizacao de compostos volateis em cafe soluvel utilizando GC-MS e coluna HP-Innowax, Quim. Nova, 30(8), 2007, 2031-2034.) NIST Spectra nist ri
      1444 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 40 0C (5 min) ^ 4 0C/min -> 60 0C (5 min) ^ 8 0C/min -> 250 0C (3 min); CAS no: 98022; Active phase: HP-Innowax; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Viegas, M.C.; Bassoli, D.G., Utilizacao do indice de retencao linear para caracterizacao de compostos volateis em cafe soluvel utilizando GC-MS e coluna HP-Innowax, Quim. Nova, 30(8), 2007, 2031-2034.) NIST Spectra nist ri
      1422 (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: 98022; 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
      1450 (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: 60 C; End T: 220 C; End time: 10 min; CAS no: 98022; Active phase: HP-Innowax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Senger-Emonnot, P.; Rochard, S.; Pellegrin, F.; George, G.; Fernandez, X.; Lizzani-Cuvelier, L., Odour active aroma compounds of sea fig (Microcosmus sulcatus), Food Chem., 97, 2006, 465-471.) NIST Spectra nist ri
      1448 (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: 98022; 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., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 200 C; Start time: 5 min; CAS no: 98022; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Cullere, L.; Escudero, A.; Cacho, J.; Ferreira, V., Gas chromatography-olfactometry and chemical quantitative study of the aroma of six premium auality Spanish aged red wines, J. Agric. Food Chem., 52, 2004, 1653-1660.) NIST Spectra nist ri
      1456 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 35C(1min) => 60C/min =>60C => 6C/min =>230C; CAS no: 98022; Active phase: FFAP; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Didzbalis, J.; Ritter, K.A.; Trail, A.C.; Plog, F.J., Identification of fruity/fermented odorants in high-temperature-cured roasted peanuts, J. Agric. Food Chem., 52, 2004, 4828-4833.) NIST Spectra nist ri
      1415 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 40 C; End T: 230 C; End time: 20 min; CAS no: 98022; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Akiyama, M.; Murakami, K.; Ohtani, N.; Iwatsuki, K.; Sotoyama, K.; Wada, A.; Tokuno, K.; Iwabuchi, H.; Tanaka, K., Analysis of volatile compounds released during the grinding of roasted coffee beans using solid-phase microextraction, J. Agric. Food Chem., 51, 2003, 1961-1969.) NIST Spectra nist ri
      1434 (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: 40 C; End T: 210 C; CAS no: 98022; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kumazawa, K.; Masuda, H., Investigation of the change in the flavor of a coffee drink during heat processing, J. Agric. Food Chem., 51, 2003, 2674-2678.) NIST Spectra nist ri
      1435 (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: 210 C; CAS no: 98022; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kumazawa, K.; Masuda, H., Investigation of the change in the flavor of a coffee drink during heat processing, J. Agric. Food Chem., 51, 2003, 2674-2678.) NIST Spectra nist ri
      1445 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 200 C; Start time: 5 min; CAS no: 98022; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Lopez, R.; Ortin, N.; Perez-Trujillo, J.P.; Cacho, J.; Ferreira, V., Impact odorants of different young white wines from the Canary islands, J. Agric. Food Chem., 51, 2003, 3419-3425.) NIST Spectra nist ri
      1411 (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: 98022; 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
      1461 (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: 98022; 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
      1432 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 35 0C (2 min) ^ 40 K/min -> 60 0C (1 min) ^ 6 K/min -> 240 0C; CAS no: 98022; Active phase: DB-FFAP; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mayer, F.; Grosch, W., Aroma simulation on the basis of the odourant composition of roasted coffee headspace, Flavour Fragr. J., 16, 2001, 180-190.) NIST Spectra nist ri
      1425 (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: 30 C; End T: 170 C; End time: 30 min; Start time: 4 min; CAS no: 98022; Active phase: DB-Wax; Data type: Normal alkane RI; Authors: Buttery, R.G.; Ling, L.C., Additional studies on flavor components of corn tortilla chips, J. Agric. Food Chem., 46(7), 1998, 2764-2769.) NIST Spectra nist ri
      1430 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; CAS no: 98022; Active phase: FFAP; 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
      1428 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 98022; Active phase: FFAP; Data type: Normal alkane RI; Authors: Guth, H.; Grosch, W., 12-Methyltridecanal, a species-specific odorant of stewed beef, Lebensm. Wiss. Technol., 26(2), 1993, 171-177., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 98022; Active phase: FFAP; Data type: Normal alkane RI; Authors: Guth, H.; Grosch, W., Identification of the character impact odorants of stewed beef juice by instrumental analyses and sensory studies, J. Agric. Food Chem., 42, 1994, 2862-2866.) NIST Spectra nist ri
      1423 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 220 C; CAS no: 98022; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Guntert, M.; Bruning, J.; Emberger, R.; Kopsel, Ml; Kuhn, W.; Thielmann, T.; Werkhoff, P., Identification and formation of some selected sulfur-containing flavor compounds in various meat model systems, J. Agric. Food Chem., 38, 1990, 2027-2041.) NIST Spectra nist ri
      1431 (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: 70 C; End T: 180 C; CAS no: 98022; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Tressl, R.; Silwar, R., Investigation of sulfur-containing components in roasted coffee, J. Agric. Food Chem., 29, 1981, 1078-1082.) NIST Spectra nist ri
    • Retention Index (Linear):

      883 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.18 mm; Column length: 20 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 60 C; End T: 220 C; End time: 5 min; Start time: 3 min; CAS no: 98022; Active phase: DB-1; Phase thickness: 0.18 um; Data type: Linear RI; Authors: Rochat S.; de Saint Laumer J.Y.; Chaintreau A., Analysis of sulfur compounds from the in-oven roast beef aroma by comprehensive two-dimensional gas chromatography, J. Chromatogr. A, 1147, 2007, 85-94., 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: 98022; 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., 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: 220 C; Start time: 5 min; CAS no: 98022; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Kim, J.S., Einfluss der Temperatur beim Rosten von Sesam auf Aroma und antioxidative Eigenschaften des Ols, PhD Thesis, Technischen Universitat Berlin zur Erlangung des akademischen Grades, Berlin, 2001, 151.) NIST Spectra nist ri
      891 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.18 mm; Column length: 20 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 60 C; End T: 220 C; End time: 5 min; Start time: 3 min; CAS no: 98022; Active phase: DB-1; Phase thickness: 0.18 um; Data type: Linear RI; Authors: Rochat S.; de Saint Laumer J.Y.; Chaintreau A., Analysis of sulfur compounds from the in-oven roast beef aroma by comprehensive two-dimensional gas chromatography, J. Chromatogr. A, 1147, 2007, 85-94.) NIST Spectra nist ri
      879 (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: 30 C; End T: 250 C; Start time: 0.5 min; CAS no: 98022; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Farkas, P.; Sadecka, J.; Kovac, M.; Siegmund, B.; Leitner, E.; Pfannhauser, W., Key odourants of pressure-cooked hen meat, Food Chem., 60(4), 1997, 617-621.) NIST Spectra nist ri
      901 (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: 4 K/min; Start T: 50 C; End T: 200 C; CAS no: 98022; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Misharina, T.A.; Golovnya, R.V.; Beletsky, I.V., Sorption properties of heterocyclic compounds differing by heteroatom in capillary gas chromatography, Russ. Chem. Bull. (Engl. Transl.), 42(7), 1993, 1167-1170, In original 1224-1227.) NIST Spectra nist ri
      888 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.31 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 250 C; CAS no: 98022; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Misharina, T.A.; Golovnya, R.V.; Artamonova, M.P.; Zhuravskaya, N.K., Identification of volatile components of a model system with meat aroma, Zh. Anal. Khim., 47, 1992, 850-857.) NIST Spectra nist ri
      889 (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: 50 C; End T: 250 C; CAS no: 98022; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.50 um; Data type: Linear RI; Authors: Misharina, T.A.; Aerove, A.F.; Golovnya, R.E.; Kalugina, V.I.; Rogovskaya, L.V.; Vysotskaya, L.E.; Shevtsov, V.K., Identification of volatile components of an aromatizer with a chicken odor by chromatography-mass spectrometry and chromatography-fourier transform infrared spectroscopy, J. Anal. Chem. USSR (Engl. Transl.), 46(8), 1991, 1187-1193, In original 1635-1641.) NIST Spectra nist ri
      887 (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: 98022; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zhang, Y.; Ho, C.-T., Formation of meatlike aroma compounds from thermal reaction of inosine 5'-monophosphate with cysteine and glutathione, J. Agric. Food Chem., 39, 1991, 1145-1148.) NIST Spectra nist ri
      881 (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: 4 K/min; Start T: 50 C; End T: 250 C; CAS no: 98022; Active phase: OV-101; Data type: Linear RI; Authors: Misharina, T.A.; Aerov, A.F.; Golovnya, R.V.; Stepanova, O.V.; Vysotskaya, L.E.; Gren, A.I., Retention indices of alkylfurfurylsulfides in isothermal and temperature-programmed capillary chromatography, Zh. Anal. Khim., 43(8), 1988, 1489-1493.) NIST Spectra nist ri
      892 (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: 80 C; End T: 250 C; CAS no: 98022; Active phase: OV-101; Data type: Linear RI; Authors: Misharina, T.A.; Aerov, A.F.; Golovnya, R.V.; Stepanova, O.V.; Vysotskaya, L.E.; Gren, A.I., Retention indices of alkylfurfurylsulfides in isothermal and temperature-programmed capillary chromatography, Zh. Anal. Khim., 43(8), 1988, 1489-1493.) NIST Spectra nist ri
      894 (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: 98022; Active phase: OV-101; Data type: Linear RI; Authors: Misharina, T.A.; Aerov, A.F.; Golovnya, R.V.; Stepanova, O.V.; Vysotskaya, L.E.; Gren, A.I., Retention indices of alkylfurfurylsulfides in isothermal and temperature-programmed capillary chromatography, Zh. Anal. Khim., 43(8), 1988, 1489-1493.) NIST Spectra nist ri
      907 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 5 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 220 C; End time: 30 min; Start time: 5 min; CAS no: 98022; Active phase: CP Sil 8 CB; Data type: Linear RI; Authors: Aliani, M.; Farmer, L.J., Precursors of chicken flavor. II. Identification of key flavor precursors using sensory methods, J. Agric. Food Chem., 53, 2005, 6455-6462., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 98022; Active phase: DB-5; Data type: Linear RI; Authors: Escudero, A.; Campo, E.; Farina, L.; Cacho, J.; Ferreira, V., Analytical Characterization of the Aroma of Five Premium Red Wines. Insights into the Role of Odor Families and the Concept of Fruitiness of Wines, J. Agric. Food Chem., 55, 2007, 4501-4510., 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: 250 C; Start time: 4 min; CAS no: 98022; Active phase: OV-101; Carrier gas: He; Data type: Linear RI; Authors: Misharina, T.A.; Vitt, S.V.; Golovnya, R.V.; Belikov, V.M., The use of chemical modification for combined chromatographic-mass spectrometric identification of isomeric thiophene and furan substances, Zh. Anal. Khim., 61(10), 1986, 1876-1881.) NIST Spectra nist ri
      915 (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: 98022; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Elmore, J.S.; Campo, M.M.; Enser, M.; Mottram, D.S., Effect of lipid composition on meat-like model systems containing cysteine, ribose, and polyunsaturated fatty acids, J. Agric. Food Chem., 50, 2002, 1126-1132., 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: 40 C; End T: 220 C; End time: 30 min; Start time: 5 min; CAS no: 98022; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Wu, Y.-F.G.; Cadwallader, K.R., Characterization of the aroma of a meatlike process flavoring from soybean-based enzyme-hydrolyzed vegetable protein, J. Agric. Food Chem., 50, 2002, 2900-2907., 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: 40 C; End T: 260 C; End time: 10 min; Start time: 2 min; CAS no: 98022; Active phase: DB-5; Phase thickness: 1 um; Data type: Linear RI; Authors: Methven L.; Tsoukka M.; Oruna-Concha M.J.; Parker J.K.; Mottram D.S., Influence of sulfur amino acids on the volatile and nonvolatile components of cooked salmon (Salmo salar), J. Agric. Food Chem., 55, 2007, 1427-1436.) NIST Spectra nist ri
      911 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 40 C; End T: 240 C; End time: 10 min; Start time: 2 min; CAS no: 98022; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Steinhaus, P.; Schieberle, P., Characterization of the key aroma compounds in soy sauce using approaches of molecular sensory science, J. Agric. Food Chem., 55, 2007, 6262-6269., 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: 220 C; End time: 30 min; Start time: 5 min; CAS no: 98022; Active phase: CP Sil 8 CB; Data type: Linear RI; Authors: Mahadevan, K.; Farmer, L., Key Odor Impact Compounds in Three Yeast Extract Pastes, J. Agric. Food Chem., 54, 2006, 7242-7250.) NIST Spectra nist ri
      928 (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: 20 min; Start time: 5 min; CAS no: 98022; Active phase: BPX-5; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Bredie, W.L.P.; Mottram, D.S.; Guy, R.C.E., Effect of temperature and pH on the generation of flavor volatiles in extrusion cooking of wheat flour, J. Agric. Food Chem., 50, 2002, 1118-1125.) NIST Spectra nist ri
      914 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 35C(5min)=>10C/min=>150C=>20C/min=>250C(10 min); CAS no: 98022; Active phase: HP-5; Phase thickness: 1.05 um; Data type: Linear RI; Authors: Carrapiso, A.I.; Ventanas, J.; Garcia, C., Characterization of the most odor-active compounds of Iberian ham headspace, J. Agric. Food Chem., 50, 2002, 1996-2000.) NIST Spectra nist ri
      908 (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 (1min) => 6C/min => 230C (15min); CAS no: 98022; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Engel, W.; Schieberle, P., Identification and quantitation of key aroma compounds formed in Maillard-type reactions of fructose with cysteamine or isothiaproline (1,3-thiazolidine-2-carboxylic acid), J. Agric. Food Chem., 50, 2002, 5394-5399.) NIST Spectra nist ri
      912 (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: 40 C; End T: 220 C; End time: 30 min; Start time: 5 min; CAS no: 98022; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Wu, Y.-F.G.; Cadwallader, K.R., Characterization of the aroma of a meatlike process flavoring from soybean-based enzyme-hydrolyzed vegetable protein, J. Agric. Food Chem., 50, 2002, 2900-2907.) NIST Spectra nist ri
      918 (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: 98022; 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: 0.32 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: 98022; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Ames, J.M.; Guy, R.C.E.; Kipping, G.J., Effect of pH and temperature on the formation of volatile compounds in cysteine/reducing sugar/starch mixtures during extrusion cooking, J. Agric. Food Chem., 49, 2001, 1885-1894.) NIST Spectra nist ri
      909 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 35C(2min)=>40C/min=>50C(5min) =>6C/min =>230C(15min); CAS no: 98022; Active phase: SE-54; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Hofmann, T.; Schieberle, P., Identification of key aroma compounds generated from cysteine and carbohydrates under roasting conditions, Z. Lebensm. Unters. Forsch. A, 207, 1998, 229-236., 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 (5min) => 6C/min => 230C (15min); CAS no: 98022; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Hofmann, T.; Schieberle, P., Evaluation of the key odorants in a thermally treated solution of ribose and cysteine by aroma extract dilution techniques, J. Agric. Food Chem., 43, 1995, 2187-2194., 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 (5min) => 6C/min =>230C (15min); CAS no: 98022; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Hofmann, T.; Schieberle, P., Identification of potent aroma compounds in thermally treated mixtures of glucose/cysteine and rhamnose/cysteine using aroma extract dilution techniques, J. Agric. Food Chem., 45, 1997, 898-906.) NIST Spectra nist ri
      913 (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 =>60C/min => 60C (5min) => 4C/min => 250C; CAS no: 98022; Active phase: DB-5; Carrier gas: He; Data type: Linear RI; Authors: Mottram, D.S.; Whitfield, F.B., Volatile compounds from the reaction of cysteine, ribose, and phospholipid in low-moisture systems, J. Agric. Food Chem., 43, 1995, 984-988., 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: 4 K/min; Start T: 60 C; End T: 250 C; End time: 20 min; Start time: 5 min; CAS no: 98022; Active phase: DB-5; Phase thickness: 1 um; Data type: Linear RI; Authors: Madruga, M.S.; Mottram, D.S., The effect of pH on the formation of volatile compounds produced by heating a model system containing 5'-imp and cysteine, J. Braz. Chem. Soc., 9(3), 1998, 261-271.) NIST Spectra nist ri
      910 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40C (2min) =>40C/min => 50C (2min) => 240C (10min); CAS no: 98022; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Munch, P.; Hofmann, T.; Schieberle, P., Comparison of key odorants generated by thermal treatment of commercial and self-prepared yeast extracts: influence of the amino acid composition on odorant formation, J. Agric. Food Chem., 45, 1997, 1338-1344.) NIST Spectra nist ri
      1439 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40C(5min) =>4C/min =>100C6C/min =>136C =>3C/min =>220C (10min); CAS no: 98022; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Escudero, A.; Campo, E.; Farina, L.; Cacho, J.; Ferreira, V., Analytical Characterization of the Aroma of Five Premium Red Wines. Insights into the Role of Odor Families and the Concept of Fruitiness of Wines, J. Agric. Food Chem., 55, 2007, 4501-4510.) NIST Spectra nist ri
      1417 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 40 C; End T: 240 C; End time: 10 min; Start time: 2 min; CAS no: 98022; Active phase: FFAP; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Steinhaus, P.; Schieberle, P., Characterization of the key aroma compounds in soy sauce using approaches of molecular sensory science, J. Agric. Food Chem., 55, 2007, 6262-6269., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 200 C; End time: 10 min; Start time: 5 min; CAS no: 98022; Active phase: CP-WAX 57CB; Carrier gas: He; Data type: Linear RI; Authors: Whitfield, F.B.; Mottram, D.S.; Brock, S.; Puckey, D.J.; Salter, L.J., Effect of Phospholipid on the Formation of Volatile Heterocyclic Compounds in Heated Aqueous Solutions of Amino Acids and Ribose, J. Sci. Food Agric., 42, 1988, 261-272.) NIST Spectra nist ri
      1432 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 220 C; End time: 30 min; Start time: 5 min; CAS no: 98022; Active phase: CP-Wax 52CB; Data type: Linear RI; Authors: Mahadevan, K.; Farmer, L., Key Odor Impact Compounds in Three Yeast Extract Pastes, J. Agric. Food Chem., 54, 2006, 7242-7250.) NIST Spectra nist ri
      1437 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 220 C; End time: 30 min; Start time: 5 min; CAS no: 98022; Active phase: CP-Wax 52CB; Data type: Linear RI; Authors: Mahadevan, K.; Farmer, L., Key Odor Impact Compounds in Three Yeast Extract Pastes, J. Agric. Food Chem., 54, 2006, 7242-7250.) NIST Spectra nist ri
      1425 (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 (1min) => 6C/min => 230C (15min); CAS no: 98022; Active phase: FFAP; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Engel, W.; Schieberle, P., Identification and quantitation of key aroma compounds formed in Maillard-type reactions of fructose with cysteamine or isothiaproline (1,3-thiazolidine-2-carboxylic acid), J. Agric. Food Chem., 50, 2002, 5394-5399., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 220 C; End time: 30 min; Start time: 5 min; CAS no: 98022; Active phase: CP-Wax 52CB; Data type: Linear RI; Authors: Mahadevan, K.; Farmer, L., Key Odor Impact Compounds in Three Yeast Extract Pastes, J. Agric. Food Chem., 54, 2006, 7242-7250.) NIST Spectra nist ri
      1435 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 35C(2min) => 6C/min=> 180C=>10C/min => 240C (10min); CAS no: 98022; Active phase: DB-FFAP; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Huynh-Ba, T.; Matthey-Doret, W.; Fay, L.B.; Rhlid, R.B., Generation of thiols by biotransformation of cysteine-aldehyde conjugates with Baker's yeast, J. Agric. Food Chem., 51, 2003, 3629-3635.) NIST Spectra nist ri
      1443 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 35C(5min)=>10C/min=>150C=>20C/min=>250C(10 min); CAS no: 98022; Active phase: HP-FFAP; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Carrapiso, A.I.; Ventanas, J.; Garcia, C., Characterization of the most odor-active compounds of Iberian ham headspace, J. Agric. Food Chem., 50, 2002, 1996-2000.) NIST Spectra nist ri
      1424 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 230 C; End time: 30 min; CAS no: 98022; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Moreira, R.F.A.; Trugo, L.C.; Pietroluongo, M.; de Maria, C.A.B., Flavor composition of cashew (Anacardium occidentale) and marmeleiro (Croton species) honeys, J. Agric. Food Chem., 50, 2002, 7616-7621.) NIST Spectra nist ri
      1427 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 200 C; End time: 30 min; Start time: 5 min; CAS no: 98022; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Wu, Y.-F.G.; Cadwallader, K.R., Characterization of the aroma of a meatlike process flavoring from soybean-based enzyme-hydrolyzed vegetable protein, J. Agric. Food Chem., 50, 2002, 2900-2907.) NIST Spectra nist ri
      1430 (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: 210 C; End time: 30 min; Start time: 5 min; CAS no: 98022; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Ruther, J.; Baltes, W., Sulfur-containing furans in commercial meat flavorings, J. Agric. Food Chem., 42(10), 1994, 2254-2259., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 220 C; End time: 30 min; Start time: 5 min; CAS no: 98022; Active phase: CP-Wax 52CB; Data type: Linear RI; Authors: Chevance, F.F.V.; Farmer, L.J., Release of volatile odor compounds from full-fat and reduced-fat frankfurters, J. Agric. Food Chem., 47, 1999, 5161-5168., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 220 C; End time: 30 min; Start time: 5 min; CAS no: 98022; Active phase: CP-Wax 52CB; Data type: Linear RI; Authors: Chevance, F.F.V.; Farmer, L.J., Identification of major volatile odor compounds in frankfurters, J. Agric. Food Chem., 47, 1999, 5151-5160., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 200 C; End time: 30 min; Start time: 5 min; CAS no: 98022; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Wu, Y.-F.G.; Cadwallader, K.R., Characterization of the aroma of a meatlike process flavoring from soybean-based enzyme-hydrolyzed vegetable protein, J. Agric. Food Chem., 50, 2002, 2900-2907.) NIST Spectra nist ri
      1423 (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: 98022; 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
      1431 (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(5min) =>6C/min =>230C(15min); CAS no: 98022; Active phase: FFAP; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Hofmann, T.; Schieberle, P., Identification of key aroma compounds generated from cysteine and carbohydrates under roasting conditions, Z. Lebensm. Unters. Forsch. A, 207, 1998, 229-236., 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 (5min) => 6C/min => 230C (15min); CAS no: 98022; Active phase: FFAP; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Hofmann, T.; Schieberle, P., Evaluation of the key odorants in a thermally treated solution of ribose and cysteine by aroma extract dilution techniques, J. Agric. Food Chem., 43, 1995, 2187-2194., 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 (5min) => 6C/min =>230C (15min); CAS no: 98022; Active phase: FFAP; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Hofmann, T.; Schieberle, P., Identification of potent aroma compounds in thermally treated mixtures of glucose/cysteine and rhamnose/cysteine using aroma extract dilution techniques, J. Agric. Food Chem., 45, 1997, 898-906.) NIST Spectra nist ri
      1420 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 0C(5min)=>fast=>60C(5min)=>4C/min=>220C(20min); CAS no: 98022; Active phase: CP-Wax 52CB; Phase thickness: 0.21 um; Data type: Linear RI; Authors: Madruga, M.S.; Mottram, D.S., The effect of pH on the formation of volatile compounds produced by heating a model system containing 5'-imp and cysteine, J. Braz. Chem. Soc., 9(3), 1998, 261-271.) NIST Spectra nist ri
      1414 (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) => 240C (10min); CAS no: 98022; Active phase: FFAP; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Munch, P.; Hofmann, T.; Schieberle, P., Comparison of key odorants generated by thermal treatment of commercial and self-prepared yeast extracts: influence of the amino acid composition on odorant formation, J. Agric. Food Chem., 45, 1997, 1338-1344.) NIST Spectra nist ri
      1421 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 200 C; End time: 10 min; Start time: 5 min; CAS no: 98022; Active phase: CP-WAX 57CB; Carrier gas: He; Data type: Linear RI; Authors: Whitfield, F.B.; Mottram, D.S.; Brock, S.; Puckey, D.J.; Salter, L.J., Effect of Phospholipid on the Formation of Volatile Heterocyclic Compounds in Heated Aqueous Solutions of Amino Acids and Ribose, J. Sci. Food Agric., 42, 1988, 261-272.) 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: 155.0±0.0 °C at 760 mmHg
Vapour Pressure: 4.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 37.6±3.0 kJ/mol
Flash Point: 45.0±0.0 °C
Index of Refraction: 1.524
Molar Refractivity: 31.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.90
ACD/LogD (pH 5.5): 1.88
ACD/BCF (pH 5.5): 15.93
ACD/KOC (pH 5.5): 252.39
ACD/LogD (pH 7.4): 1.88
ACD/BCF (pH 7.4): 15.83
ACD/KOC (pH 7.4): 250.81
Polar Surface Area: 52 Å2
Polarizability: 12.4±0.5 10-24cm3
Surface Tension: 35.2±3.0 dyne/cm
Molar Volume: 102.6±3.0 cm3

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  164.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -26.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2750
       log Kow used: 1.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1591.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiols(mercaptans)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.125E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.85  (KowWin est)
  Log Kaw used:  -2.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.914
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6932
   Biowin2 (Non-Linear Model)     :   0.8002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9469  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6830  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3415
   Biowin6 (MITI Non-Linear Model):   0.3695
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5425
 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):  249 Pa (1.87 mm Hg)
  Log Koa (Koawin est  ): 3.914
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2E-008 
       Octanol/air (Koa) model:  2.01E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.35E-007 
       Mackay model           :  9.63E-007 
       Octanol/air (Koa) model:  1.61E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 140.4216 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.914 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 6.99E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  280.7
      Log Koc:  2.448 

 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 = 0.727 (BCF = 5.338)
       log Kow used: 1.85 (estimated)

 Volatilization from Water:
    Henry LC:  0.000211 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.055  hours
    Half-Life from Model Lake :      133.8  hours   (5.576 days)

 Removal In Wastewater Treatment:
    Total removal:              11.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  percent
    Total to Air:                9.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.598           1.83         1000       
   Water     36.5            360          1000       
   Soil      62.8            720          1000       
   Sediment  0.111           3.24e+003    0          
     Persistence Time: 250 hr




                    

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