ChemSpider 2D Image | Propyl disulfide | C6H14S2

Propyl disulfide

  • Molecular FormulaC6H14S2
  • Average mass150.305 Da
  • Monoisotopic mass150.053696 Da
  • ChemSpider ID11871

More details:






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

1-(Propyldisulfanyl)propan [German] [ACD/IUPAC Name]
1-(Propyldisulfanyl)propane [ACD/IUPAC Name]
1-(Propyldisulfanyl)propane [French] [ACD/IUPAC Name]
1,1'-disulfanediyldipropane
211-079-8 [EINECS]
629-19-6 [RN]
di-n-propyl disulfide
Dipropyl disulfide
dipropyl disulphide
More...

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

3228 [DBID]
I7K169J70F [DBID]
JO1955000 [DBID]
149225_ALDRICH [DBID]
43550_FLUKA [DBID]
AI3-37201 [DBID]
C08373 [DBID]
CHEBI:4651 [DBID]
FEMA No. 3228 [DBID]
LS-98348 [DBID]
More...
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless to pale yellowish liquid with poor tenacity; pungent sulfur-like odour of onion or garlic Food and Agriculture Organization of the United Nations Dipropyl disulfide
    • Safety:

      23-26-37-61 Alfa Aesar L09881
      36/37-51/53 Alfa Aesar L09881
      9 Alfa Aesar L09881
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar L09881
      H319-H335-H411 Alfa Aesar L09881
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar L09881
      Warning Alfa Aesar L09881
    • Chemical Class:

      An organic disulfide where the alkyl groups specified are propyl. It is a component of the essential oils obtained from <ital>Allium</ital>. ChEBI CHEBI:45758
      An organic disulfide where the alkyl groups specified are propyl. It is a component of the essential oils obtained from Allium. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:45758, CHEBI:45758
    • Compound Source:

      Isolated from a plant Susan Richardson [Structure found in ChemSpider, confirmed from name-to-structure and ChEBI]
      Petiveria alliacea (Phytolaccaceae) Susan Richardson [Structure found in ChemSpider, confirmed from name-to-structure and ChEBI]
  • Gas Chromatography
    • Retention Index (Kovats):

      1119 (estimated with error: 46) NIST Spectra mainlib_233697, replib_75522, replib_157562, replib_249700
      1102 (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: 629196; Active phase: OV-101; Carrier gas: He; Data type: Kovats RI; Authors: Misharina, T.A.; Golovnya, R.V., Regularities of retention of a pseudohomologous series of dialkylpolysulfides in capillary gas chromatography, Zh. Anal. Khim., 44, 1989, 514-519.) NIST Spectra nist ri
      1105 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; Start T: 110 C; CAS no: 629196; Active phase: SE-30; Substrate: Chromosorb W AW (80-100 mesh); Data type: Kovats RI; Authors: Mockel, H.J.; Zolg, M., Retentionsindices n-aliphatischer Schwefelverbindungen, Z. Anal. Chem., 285, 1977, 45-46.) NIST Spectra nist ri
      1104 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; Start T: 120 C; CAS no: 629196; Active phase: DC-200; Data type: Kovats RI; Authors: Golovnya, R.V.; Arsen'ev, Y.N., Gas-chromatographic method for the analysis of n-mercaptans and symmetrical n-sulfides and n-disulfides, Bull. Acad. Sci. USSR, Div. Chem. Sci. (Engl. Transl.), 6(4), 1970, 1316-1318, In original 1399-1401., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; Start T: 130 C; CAS no: 629196; Active phase: SE-30; Data type: Kovats RI; Authors: Golovnya, R.V.; Arsen'ev, Y.N., Gas-chromatographic method for the analysis of n-mercaptans and symmetrical n-sulfides and n-disulfides, Bull. Acad. Sci. USSR, Div. Chem. Sci. (Engl. Transl.), 6(4), 1970, 1316-1318, In original 1399-1401.) NIST Spectra nist ri
      1098 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 60 C; CAS no: 629196; Active phase: DB-5; Phase thickness: 0.1 um; Data type: Kovats RI; Authors: Miller, K.E.; Bruno, T.J., Isothermal Kovats retention indices of sulfur compounds on a poly(5% diphenyl-95% dimethylsiloxane) stationary phase, J. Chromatogr. A, 1007, 2003, 117-125.) NIST Spectra nist ri
      1104.6 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 80 C; CAS no: 629196; Active phase: DB-5; Phase thickness: 0.1 um; Data type: Kovats RI; Authors: Miller, K.E.; Bruno, T.J., Isothermal Kovats retention indices of sulfur compounds on a poly(5% diphenyl-95% dimethylsiloxane) stationary phase, J. Chromatogr. A, 1007, 2003, 117-125.) NIST Spectra nist ri
      1110.9 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 100 C; CAS no: 629196; Active phase: DB-5; Phase thickness: 0.1 um; Data type: Kovats RI; Authors: Miller, K.E.; Bruno, T.J., Isothermal Kovats retention indices of sulfur compounds on a poly(5% diphenyl-95% dimethylsiloxane) stationary phase, J. Chromatogr. A, 1007, 2003, 117-125.) NIST Spectra nist ri
      1118.4 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 120 C; CAS no: 629196; Active phase: DB-5; Phase thickness: 0.1 um; Data type: Kovats RI; Authors: Miller, K.E.; Bruno, T.J., Isothermal Kovats retention indices of sulfur compounds on a poly(5% diphenyl-95% dimethylsiloxane) stationary phase, J. Chromatogr. A, 1007, 2003, 117-125.) NIST Spectra nist ri
      1115 (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: 629196; 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.) NIST Spectra nist ri
      1398 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 6 m; Column type: Packed; Start T: 110 C; CAS no: 629196; Active phase: Carbowax 20M; Carrier gas: He; Substrate: Chromosorb W AW (80-100 mesh); Data type: Kovats RI; Authors: Mockel, H.J.; Zolg, M., Retentionsindices n-aliphatischer Schwefelverbindungen, Z. Anal. Chem., 285, 1977, 45-46.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1093 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 629196; 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
      1096 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.24 mm; Column length: 50 m; Column type: Capillary; CAS no: 629196; Active phase: OV-101; Carrier gas: He; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Malamakhov, A.C., Evaluation of Molecular Weights of Organic Compounds based on Retention Parameters at Chromato-Spectral Analysys. Additional Criterion of Molecular Ions' Identification, Vestn. St. Petersb. Univ. Ser. 4: Fiz. Khim, , 1987, 101-106, In original 101-106., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 629196; 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
      1098 (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: 275 C; CAS no: 629196; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Sadraei, H.; Ghannadi, A.; Malekshahi, K., Composition of the essential oil of Asa-foetida and its spasmolytic action, Saudi Pharmaceutical Journal, 11(3), 2003, 136-140.) NIST Spectra nist ri
      1094 (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: 50 C; End T: 280 C; End time: 5 min; Start time: 5 min; CAS no: 629196; Active phase: RSL-200; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Jirovetz, L.; Ngassoum, M.B.; Geissler, M., Analysis of the headspace aroma compounds of the seeds of the Cameroonian "garlic plant" Hua gabonii using SPME/GC/FID, SPME/GC/MS and olfactometry, Eur. Food Res. Technol., 214, 2002, 212-215.) NIST Spectra nist ri
      1109 (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: 40 C; End T: 240 C; End time: 10 min; Start time: 3 min; CAS no: 629196; Active phase: HP-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kubec, R.; Drhova, V.; Velisek, J., Volatile compounds thermally generated from S-propylcysteine and S-propylcysteine sulfoxide - aroma precursors of Allium vegetables, J. Agric. Food Chem., 47, 1999, 1132-1138.) NIST Spectra nist ri
      1107 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 200 C; CAS no: 629196; Active phase: DB-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Sinha, N.K.; Guyer, D.E.; Gage, D.A.; Lira, C.T., Supercritical carbon dioxide extraction of onion flavors and their analysis by gas chromatography-mass spectrometry, J. Agric. Food Chem., 40, 1992, 842-845.) NIST Spectra nist ri
      1098.8 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 250 C; Start time: 10 min; CAS no: 629196; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Balandrin, M.F.; Lee, S.M.; Klocke, J.A., Biologically active volatile organosulfur compounds from seeds of the neem tree, Azadirachta indica (Meliaceae), J. Agric. Food Chem., 36, 1988, 1048-1054.) NIST Spectra nist ri
      1375 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Description: 30C (1.5min)=>3C/min =>120C =>10C/min =>220C (3.5min); CAS no: 629196; Active phase: CP-Wax 52CB; Carrier gas: He; Phase thickness: 0.2 um; Data type: Normal alkane RI; Authors: Jakobsen, H.B.; Hansen, M.; Christensen, M.R.; Brockhoff, P.B.; Olsen, C.E., Aroma volatiles of blanched green peas (Pisum sativum L.), J. Agric. Food Chem., 46(9), 1998, 3727-3734., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.1 mm; Column length: 10 m; Column type: Capillary; Heat rate: 50 K/min; Start T: 40 C; End T: 240 C; End time: 2 min; Start time: 1.5 min; CAS no: 629196; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.1 um; Data type: Normal alkane RI; Authors: Chin, S.T.; Nazimah, S.A.H.; Quek, S.Y.; Che Man, Y.B.; Rahman, R.A.; Hashim, D.M., Analysis of volatile compounds from Malaysian durians (Durio zibethinus) using headspace SPME coupled to fast GC-MS, J. Food Comp. Anal., 20, 2007, 31-44.) NIST Spectra nist ri
      1356 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60 0C (3 min) ^ 2 0C/min -> 150 0C ^ 4 0C/min -> 200 0C; CAS no: 629196; Active phase: DB-Wax; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kim. J.H.; Ahn, H.J.; Yook, H.S.; Kim, K.S.; Rhee, M.S.; Ryu, G.H.; Byun, M.W., Color, flavor, and sensory characteristics of gamma-irradiated salted and fermented anchovy sauce, Radiation Phys. Chem., 69, 2004, 179-187.) NIST Spectra nist ri
      1358 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 629196; 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
      1390 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 1.5 K/min; Start T: 50 C; End T: 210 C; End time: 10 min; Start time: 5 min; CAS no: 629196; Active phase: CP-Wax 52CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Chyau, C.-C.; Lin, Y.-C.; Mau, J.-L., Storage stability of deep-fried shallot flavoring, J. Agric. Food Chem., 45, 1997, 3211-3215., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 1.5 K/min; Start T: 50 C; End T: 210 C; End time: 10 min; Start time: 5 min; CAS no: 629196; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Chyau, C.-C.; Mau, J.-L., Effects of various oils on volatile compounds of deep-fried shallot flavouring, Food Chem., 74, 2001, 41-46.) NIST Spectra nist ri
      1374 (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: 190 C; End time: 10 min; Start time: 3 min; CAS no: 629196; Active phase: HP-Innowax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kubec, R.; Drhova, V.; Velisek, J., Volatile compounds thermally generated from S-propylcysteine and S-propylcysteine sulfoxide - aroma precursors of Allium vegetables, J. Agric. Food Chem., 47, 1999, 1132-1138.) NIST Spectra nist ri
      1391.5 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.02 in; Column length: 50 ft; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 180 C; CAS no: 629196; Active phase: Carbowax 20M; Carrier gas: He; Substrate: Chromosorb W AW DMCS (60-80 mesh); Data type: Normal alkane RI; Authors: Brodnitz, M.H.; Pollock, C.L.; Vallon, P.P., Flavor components of onion oil, J. Agric. Food Chem., 17(4), 1969, 760-763.) NIST Spectra nist ri
    • Retention Index (Linear):

      1094 (Program type: Ramp; Column cl... (show more) ass: 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; Start time: 4 min; CAS no: 629196; Active phase: DB-1; Carrier gas: He; Data type: Linear RI; Authors: Pino, J.A.; Fuentes, V.; Correa, M.T., Volatile constituents of Chinese chive (Allium tuberosum Rottl. ex Sprengel) and Rakkyo (Allium chinense G. Don), J. Agric. Food Chem., 49, 2001, 1328-1330., 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; CAS no: 629196; Active phase: HP-1; Carrier gas: He; Phase thickness: 1.05 um; Data type: Linear RI; Authors: Kuo, M.-C.; Ho, C.-T., Volatile constituents of the solvent extracts of Welsh onions (Allium fistulosum L. variety Maichuon) and scallions (A. fistulosum L. variety caepitosum), J. Agric. Food Chem., 40(10), 1992, 1906-1910.) NIST Spectra nist ri
      1092 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (10 min), 2 0C/min to 180 0C, 25 0C/min to 250 0C (5 min); CAS no: 629196; Active phase: SPB-1; Carrier gas: N2; Phase thickness: 4.0 um; Data type: Linear RI; Authors: Mochizuki, E.; Yamamoto, T.; Komiyama, Y.; Nakazawa, H., Identification of allium products using flame photometric detection gas chromatography and distribution patterns of volatile sulfur compounds, J. Agric. Food Chem., 46(12), 1998, 5170-5176., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 600 ft; Column type: Capillary; Heat rate: 1 K/min; Start T: 0 C; End T: 230 C; CAS no: 629196; Active phase: OV-1; Carrier gas: N2; Data type: Linear RI; Authors: Schreyen, L.; Dirinck, P.; van Wassenhove, F.; Schamp, N., Volatile flavor components of leek, J. Agric. Food Chem., 24(2), 1976, 336-341.) NIST Spectra nist ri
      1082 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 300 C; End time: 5 min; Start time: 2 min; CAS no: 629196; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Johnson, C.I.; Urso, A.; Geleta, L., Broad spectrum analysis of municipal and industrial effluents discharged into the Peace, Athabasca and Slave river basins: characterization of effluent samples, 1994 - Volume 1 of 2, Northern River Basins Study Project Report No. 121, Norther River Basins Study, Edmonton, Alberta, 1997, 27.) NIST Spectra nist ri
      1083.9 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 230 C; CAS no: 629196; Active phase: Ultra-1; Carrier gas: H2; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Farkas, P.; Hradsky, P.; Kovac, M., Novel flavour components identified in the steamn distillate of onion (Allium cepa L.), Z. Lebensm. Unters. Forsch., 195, 1992, 459-462.) NIST Spectra nist ri
      1090 (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; CAS no: 629196; Active phase: HP-1; Carrier gas: He; Phase thickness: 1.05 um; Data type: Linear RI; Authors: Kuo, M.-C.; Ho, C.-T., Volatile constituents of the distilled oils of Welsh onions (Allium fistulosum L. variety Maichuon) and scallions (Allium fistulosum L. variety Caespitosum), J. Agric. Food Chem., 40, 1992, 111-117.) NIST Spectra nist ri
      1093 (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: 629196; Active phase: OV-101; Carrier gas: He; Data type: Linear RI; Authors: Misharina, T.A.; Golovnya, R.V., Regularities of retention of a pseudohomologous series of dialkylpolysulfides in capillary gas chromatography, Zh. Anal. Khim., 44, 1989, 514-519.) NIST Spectra nist ri
      1095 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.762 mm; Column length: 600 ft; Column type: Capillary; Heat rate: 1 K/min; Start T: 0 C; End T: 230 C; CAS no: 629196; Active phase: OV-1; Data type: Linear RI; Authors: Schreyen, L.; Dirinck, P.; van Wassenhove, F.; Schamp, N., Analysis of leek volatiles by headspace condensation, J. Agric. Food Chem., 24(6), 1976, 1147-1152.) NIST Spectra nist ri
      1115 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 0 m; Column type: Capillary; Heat rate: 7 K/min; Start T: 40 C; End T: 265 C; End time: 5 min; CAS no: 629196; Active phase: ZB-5; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Gocmen, D.; Gurbuz, O.; Rouseff, R.L.; Smoot, J.M.; Dagdelen, A.F., Gas chromatographic-olfactometric characterization of aroma active compounds in sun-dried and vacuum-dried tarhana, Eur. Food Res. Technol., 218, 2004, 573-578.) NIST Spectra nist ri
      1107 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C (2min) => 40C/min =>50C (1min) =>6C/min => 250C (10min); CAS no: 629196; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Triqui, R.; Reineccius, G.A., Changes in flavor profiles with ripening of anchovy (Engraulis encrasicholus), J. Agric. Food Chem., 43, 1995, 1883-1889.) NIST Spectra nist ri
      1378 (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: 250 C; End time: 10 min; Start time: 5 min; CAS no: 629196; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Aromdee, C.; Sriubolmas, N., Essential oil of the flowers of Azadirachta indica (Meliaceae), Songklanakarin J. Sci. Technol., 28(1), 2006, 115-119., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 0 m; Column type: Capillary; Heat rate: 7 K/min; Start T: 40 C; End T: 240 C; End time: 5 min; CAS no: 629196; Active phase: DB-Wax; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Gocmen, D.; Gurbuz, O.; Rouseff, R.L.; Smoot, J.M.; Dagdelen, A.F., Gas chromatographic-olfactometric characterization of aroma active compounds in sun-dried and vacuum-dried tarhana, Eur. Food Res. Technol., 218, 2004, 573-578.) NIST Spectra nist ri
      1387 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 40 C; End T: 240 C; End time: 30 min; Start time: 10 min; CAS no: 629196; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Nielsen, G.S.; Larsen, L.M.; Poll, L., Formation of aroma compounds and lipoxygenase (EC 1.13.11.12) activity in unblanced leek (Allium ampeloprasum Var. Bulga) slices during long-term frozen storage, J. Agric. Food Chem., 51, 2003, 1970-1976., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 45 C; End T: 240 C; End time: 30 min; Start time: 10 min; CAS no: 629196; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Nielsen, G.S.; Larsen, L.M.; Poll, L., Impact of blanching and packaging atmosphere on the formation of aroma compounds during long-term frozen storage of leek (Allium ampeloprasum Var. Bulga) slices, J. Agric. Food Chem., 52, 2004, 4844-4852.) NIST Spectra nist ri
      1365 (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: 45 C; End T: 240 C; End time: 30 min; Start time: 10 min; CAS no: 629196; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Nielsen, G.S.; Poll, L., Determination of odor active aroma compounds in freshly cut leek (Allium ampeloprasum Var. Bulga) and in long-term stored frozen unblanched and blanched leek slices by gas chromatography olfactometry analysis, J. Agric. Food Chem., 52, 2004, 1642-1646.) NIST Spectra nist ri
      1421 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 35 C; End T: 220 C; CAS no: 629196; Active phase: HP-Innowax; Carrier gas: H2; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Storsberg, J.; Schulz, H.; Keusgen, M.; Tannous, F.; Dehmer, K.J.; Joachim Keller, E.R., Chemical characterization of interspecific hybrids between Allium cepa L. and Allium kermesinum Rchb., J. Agric. Food Chem., 52, 2004, 5499-5505.) NIST Spectra nist ri
      1377 (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: 200 C; End time: 60 min; Start time: 5 min; CAS no: 629196; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cha, Y.J.; Kim, H.; Cadwallader, K.R., Aroma-active compounds in Kimchi during fermentation, J. Agric. Food Chem., 46(5), 1998, 1944-1953., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 3.05 m; Column type: Packed; Heat rate: 8 K/min; Start T: 40 C; End T: 200 C; End time: 60 min; Start time: 4 min; CAS no: 629196; Active phase: Carbowax 20M; Substrate: Supelcoport; Data type: Linear RI; Authors: Peng, C.T.; Yang, Z.C.; Ding, S.F., Prediction of rentention idexes. II. Structure-retention index relationship on polar columns, J. Chromatogr., 586, 1991, 85-112.) NIST Spectra nist ri
      1413 (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: 80 C; End T: 220 C; CAS no: 629196; Active phase: HP-Innowax; Carrier gas: H2; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Schulz, H.; Kruger, H.; Liebmann, J.; Peterka, H., Distribution of volatile sulfur compounds in an interspecific hybrid between onion (Allium cepa L.) and leek (Allium porrum L.), J. Agric. Food Chem., 46(12), 1998, 5220-5224.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 190.9±9.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.0±3.0 kJ/mol
Flash Point: 66.1±0.0 °C
Index of Refraction: 1.501
Molar Refractivity: 45.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.89
ACD/LogD (pH 5.5): 3.38
ACD/BCF (pH 5.5): 217.67
ACD/KOC (pH 5.5): 1640.59
ACD/LogD (pH 7.4): 3.38
ACD/BCF (pH 7.4): 217.67
ACD/KOC (pH 7.4): 1640.59
Polar Surface Area: 51 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 32.8±3.0 dyne/cm
Molar Volume: 155.5±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) =  3.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  200.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -21.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.498  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -85.6 deg C
    BP  (exp database):  193.5 deg C
    VP  (exp database):  5.12E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  39.94
       log Kow used: 3.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.538 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.77E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.466E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.84  (KowWin est)
  Log Kaw used:  -0.812  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.652
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6760
   Biowin2 (Non-Linear Model)     :   0.7057
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8670  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6309  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4635
   Biowin6 (MITI Non-Linear Model):   0.4859
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7809
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.6944
     BioHC Half-Life (days)     :   4.9477

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  68.3 Pa (0.512 mm Hg)
  Log Koa (Koawin est  ): 4.652
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.39E-008 
       Octanol/air (Koa) model:  1.1E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.59E-006 
       Mackay model           :  3.52E-006 
       Octanol/air (Koa) model:  8.81E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 245.5538 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.523 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.55E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  506.7
      Log Koc:  2.705 

 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 = 2.255 (BCF = 179.9)
       log Kow used: 3.84 (estimated)

 Volatilization from Water:
    Henry LC:  0.00377 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.441  hours
    Half-Life from Model Lake :      118.5  hours   (4.938 days)

 Removal In Wastewater Treatment:
    Total removal:              66.29  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:    17.40  percent
    Total to Air:               48.74  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.231           1.05         1000       
   Water     18.1            360          1000       
   Soil      80              720          1000       
   Sediment  1.63            3.24e+003    0          
     Persistence Time: 350 hr




                    

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