ChemSpider 2D Image | 4,5-Dimethylthiazole | C5H7NS

4,5-Dimethylthiazole

  • Molecular FormulaC5H7NS
  • Average mass113.181 Da
  • Monoisotopic mass113.029922 Da
  • ChemSpider ID56286

More details:

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

222-703-3 [EINECS]
3581-91-7 [RN]
4,5-Dimethyl-1,3-thiazol [German] [ACD/IUPAC Name]
4,5-Dimethyl-1,3-thiazole [ACD/IUPAC Name]
4,5-Diméthyl-1,3-thiazole [French] [ACD/IUPAC Name]
4,5-Dimethylthiazole
4-27-00-00986 [Beilstein]
4-27-00-00986 (Beilstein Handbook Reference) [Beilstein]
Thiazole, 4,5-dimethyl- [ACD/Index Name]
"4,5-DIMETHYL-1,3-THIAZOLE"
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3274 [DBID]
MFCD00005336 [DBID]
U3RP5I088G [DBID]
XJ4380000 [DBID]
219177_ALDRICH [DBID]
BRN 0105694 [DBID]
CCRIS 4693 [DBID]
FEMA No. 3274 [DBID]
UNII:U3RP5I088G [DBID]
UNII-U3RP5I088G [DBID]
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  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Appearance:

      Clear colourless liquid; roasted, nutty, meaty, boiled poultry-like odour Food and Agriculture Organization of the United Nations 4,5-Dimethylthiazole

    • Safety:

      10/22/2013 12:00:00 AM Alfa Aesar A10785
      10-22 Alfa Aesar A10785
      16-36 Alfa Aesar A10785
      22-Oct Alfa Aesar A10785
      3 Alfa Aesar A10785
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar A10785
      H226-H302 Alfa Aesar A10785
      P210-P280-P240-P303+P361+P353-P403+P235-P501a Alfa Aesar A10785
      Warning Alfa Aesar A10785
  • Gas Chromatography

    • Retention Index (Kovats):

      941 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 50 m; Column type: Capillary; Start T: 110 C; CAS no: 3581917; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.4 um; Data type: Kovats RI; Authors: Zhuravleva, I.L., Evaluation of the polarity and boiling points of nitrogen-containing heterocyclic compounds by gas chromatography, Russ. Chem. Bull. (Engl. Transl.), 49(2), 2000, 325-328., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.30 mm; Column length: 50 m; Column type: Capillary; Start T: 110 C; CAS no: 3581917; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.40 um; Data type: Kovats RI; Authors: Zhuravleva, I.L.; Shenderyuk, V.V.; Yakush, E.V.; Golovnya, R.V., Calculation of retention indexes of alkyloxazoles and alkylthiazoles in capillary chromatography, Bull. Acad. Sci. USSR, Div. Chem. Sci. (Engl. Transl.), 6, 1990, 1204-1210, In original 1338-1344.) NIST Spectra nist ri
      922 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.30 mm; Column length: 50 m; Column type: Capillary; Start T: 110 C; CAS no: 3581917; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.4 um; Data type: Kovats RI; Authors: Golovnya, R.V.; Zhuravleva, I.L.; Yakush, E.V.; Schenderjuk, V.V., Retentions of alkyloxazoles and alkythiazoles and their prediction based on non-linear additivity concepts in gas chromatography, J. Chromatogr., 552, 1991, 1-12.) NIST Spectra mainlib_73049, replib_160545, replib_196876, nist ri
      928 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.5 m; Column type: Packed; Start T: 100 C; CAS no: 3581917; Active phase: Apiezon L; Substrate: Chromosorb GAW; Data type: Kovats RI; Authors: Yakush, E.V.; Golovnya, R.V.; Zhuravleva, I.L.; Grigor'eva, D.N., Thermodynamic criterion and its use for identification of alkylthiazols from gas chromatographic data, Zh. Anal. Khim., 41, 1986, 884-889.) NIST Spectra nist ri
      1324 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.30 mm; Column length: 50 m; Column type: Capillary; Start T: 110 C; CAS no: 3581917; Active phase: PEG-40M; Carrier gas: He; Phase thickness: 0.4 um; Data type: Kovats RI; Authors: Golovnya, R.V.; Zhuravleva, I.L.; Yakush, E.V.; Schenderjuk, V.V., Retentions of alkyloxazoles and alkythiazoles and their prediction based on non-linear additivity concepts in gas chromatography, J. Chromatogr., 552, 1991, 1-12.) NIST Spectra nist ri
      1376 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.30 mm; Column length: 50 m; Column type: Capillary; Start T: 110 C; CAS no: 3581917; Active phase: PEG-40M; Carrier gas: He; Phase thickness: 0.40 um; Data type: Kovats RI; Authors: Zhuravleva, I.L.; Shenderyuk, V.V.; Yakush, E.V.; Golovnya, R.V., Calculation of retention indexes of alkyloxazoles and alkylthiazoles in capillary chromatography, Bull. Acad. Sci. USSR, Div. Chem. Sci. (Engl. Transl.), 6, 1990, 1204-1210, In original 1338-1344.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      907 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.18 mm; Column length: 20 m; Column type: Capillary; CAS no: 3581917; Active phase: DB-1; Phase thickness: 0.18 um; Data type: Normal alkane RI; Authors: Chantreau, A.; Rochat, S.; de Saint Laumer, J.-Y., Re-investigation of sulfur impact odorants in roast beef using comprehensive two-dimensional GC-TOF-MS and the GC-SNIF, Developments Food. Sci., 43, 2006, 601-604.) NIST Spectra nist ri
      910 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.18 mm; Column length: 20 m; Column type: Capillary; CAS no: 3581917; Active phase: DB-1; Phase thickness: 0.18 um; Data type: Normal alkane RI; Authors: Chantreau, A.; Rochat, S.; de Saint Laumer, J.-Y., Re-investigation of sulfur impact odorants in roast beef using comprehensive two-dimensional GC-TOF-MS and the GC-SNIF, Developments Food. Sci., 43, 2006, 601-604.) NIST Spectra nist ri
      917 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 3581917; 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
      909 (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: 3581917; 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
      915.2 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 3581917; Active phase: SE-30; Data type: Normal alkane RI; Authors: Pittet, A.O.; Hruza, D.E., Comparative study of flavor properties of thiazole derivatives, J. Agric. Food Chem., 22(2), 1974, 264-269.) NIST Spectra nist ri
      1378 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; CAS no: 3581917; 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
      1379 (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: 3581917; 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., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 70 C; End T: 170 C; CAS no: 3581917; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Shibamoto, T.; Russell, G.F., A study of the volatiles isolated from a D-glucose-hydrogen sulfide-ammonia model system, J. Agric. Food Chem., 25(1), 1977, 109-112.) NIST Spectra nist ri
      1359 (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: 3581917; Active phase: DB-Wax; Carrier gas: He; Data type: Normal alkane RI; Authors: Eiserich, J.P.; Macku, C.; Shibamoto, T., Volatile antioxidants formed from an L-cysteine/D-glucose Maillard model system, J. Agric. Food Chem., 40(10), 1992, 1982-1988., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 3581917; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1371 (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: 3581917; 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
      1372 (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: 3581917; 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
      1381 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 70 C; End T: 170 C; CAS no: 3581917; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Shibamoto, T.; Russell, G.F., A study of the volatiles isolated from a D-glucose-hydrogen sulfide-ammonia model system, J. Agric. Food Chem., 25(1), 1977, 109-112.) NIST Spectra nist ri
      1370 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 70 C; End T: 170 C; CAS no: 3581917; Active phase: Carbowax 20M; Carrier gas: N2; Data type: Normal alkane RI; Authors: Shibamoto, T.; Russell, G.F., Study of meat volatiles associated with aroma generated in a D-glucose-hydrogen sulfide-ammonia model system, J. Agric. Food Chem., 24(4), 1976, 843-846.) NIST Spectra nist ri
      1371.5 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 3581917; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Pittet, A.O.; Hruza, D.E., Comparative study of flavor properties of thiazole derivatives, J. Agric. Food Chem., 22(2), 1974, 264-269.) NIST Spectra nist ri

    • Retention Index (Linear):

      907 (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: 3581917; 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
      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(3min) => 3C/min => 180C=> 10C/min => 260C(2min); CAS no: 3581917; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Moon, S.-Y.; Cliff, M.A.; Li-Chan, E.C.Y., Odour-active components of simulated beef flavour analysed by solid phase microextraction and gas chromatography-mass spectrometry and -olfactometry, Food Res. Int., 39, 2006, 294-308., 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: 3581917; 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
      906 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 35C(10min)=>2C/min=>280C; Heat rate: 2 K/min; Start T: 35 C; End T: 280 C; End time: 10 min; Start time: 10 min; CAS no: 3581917; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Specht, K.; Baltes, W., Identification of volatile flavor compounds with high aroma values from shallow-fried beef, J. Agric. Food Chem., 42, 1994, 2246-2253., 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: 3581917; 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
      926 (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: 3581917; 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
      936 (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: 3581917; 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
      928 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 7 K/min; Start T: 40 C; End T: 275 C; CAS no: 3581917; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Dreher, J.G.; Rouseff, R.L.; Naim, M., GC-olfactometric characterization of aroma volatiles from the thermal degradation of thiamin in model orange juice, J. Agric. Food Chem., 51, 2003, 3097-3102.) NIST Spectra nist ri
      951 (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: 3581917; 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
      947 (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: 3581917; 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
      933 (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: 3581917; 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: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 250 C; CAS no: 3581917; Active phase: BP-5; Data type: Linear RI; Authors: Whitfield, F.B.; Mottram, D.S., Heterocyclic volatiles formed by heating cysteine or hydrogen sulfide with 4-hydroxy-5-methyl-3(2H)-furanone at pH 6.5, J. Agric. Food Chem., 49, 2001, 816-822.) NIST Spectra nist ri
      937 (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: 3581917; 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.) NIST Spectra nist ri
      945 (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: 3581917; 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., 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: 3581917; 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
      1374 (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: 3581917; 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: 3581917; 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
      1372 (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; End time: 30 min; Start time: 5 min; CAS no: 3581917; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 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
      1409 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; End time: 60 min; CAS no: 3581917; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shimoda, M.; Shiratsuchi, H.; Nakada, Y.; Wu, Y.; Osajima, Y., Identification and sensory characterization of volatile flavor compounds in sesame seed oil, J. Agric. Food Chem., 44, 1996, 3909-3912., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; End time: 60 min; CAS no: 3581917; Active phase: PEG-20M; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shimoda, M.; Nakada, Y.; Nakashima, M.; Osajima, Y., Quantitative comparison of volatile flavor compounds in deep-roasted and light-roasted sesame seed oil, J. Agric. Food Chem., 45, 1997, 3193-3196.) NIST Spectra nist ri
      1377 (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: 3581917; 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
      1378 (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: 3581917; 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: 158.1±9.0 °C at 760 mmHg
Vapour Pressure: 3.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.9±3.0 kJ/mol
Flash Point: 51.1±0.0 °C
Index of Refraction: 1.531
Molar Refractivity: 32.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.36
ACD/LogD (pH 5.5): 1.36
ACD/BCF (pH 5.5): 6.39
ACD/KOC (pH 5.5): 130.71
ACD/LogD (pH 7.4): 1.37
ACD/BCF (pH 7.4): 6.47
ACD/KOC (pH 7.4): 132.47
Polar Surface Area: 41 Å2
Polarizability: 12.8±0.5 10-24cm3
Surface Tension: 38.0±3.0 dyne/cm
Molar Volume: 104.7±3.0 cm3

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  169.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.693  (Modified Grain method)
    MP  (exp database):  83.5 deg C
    BP  (exp database):  158 deg C
    Subcooled liquid VP: 2.52 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1750
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3139.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.67E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.897E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -3.719  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.809
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8030
   Biowin2 (Non-Linear Model)     :   0.9280
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7994  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5474  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4666
   Biowin6 (MITI Non-Linear Model):   0.4982
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0029
 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):  336 Pa (2.52 mm Hg)
  Log Koa (Koawin est  ): 5.809
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.93E-009 
       Octanol/air (Koa) model:  1.58E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.22E-007 
       Mackay model           :  7.14E-007 
       Octanol/air (Koa) model:  1.26E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.3758 E-12 cm3/molecule-sec
      Half-Life =     4.502 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    54.024 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.18E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  240.2
      Log Koc:  2.381 

 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 = 0.907 (BCF = 8.081)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  4.67E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      134.5  hours   (5.603 days)
    Half-Life from Model Lake :       1556  hours   (64.84 days)

 Removal In Wastewater Treatment:
    Total removal:               2.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  percent
    Total to Air:                0.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.52            108          1000       
   Water     29.6            360          1000       
   Soil      65.7            720          1000       
   Sediment  0.116           3.24e+003    0          
     Persistence Time: 446 hr

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