ChemSpider 2D Image | 1-Methyl-3-propyltrisulfane | C4H10S3

1-Methyl-3-propyltrisulfane

  • Molecular FormulaC4H10S3
  • Average mass154.317 Da
  • Monoisotopic mass153.994461 Da
  • ChemSpider ID4477991

More details:

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

1733624 [Beilstein]
17619-36-2 [RN]
1-Methyl-3-propyltrisulfan [German] [ACD/IUPAC Name]
1-Methyl-3-propyltrisulfane [ACD/IUPAC Name]
1-Méthyl-3-propyltrisulfane [French] [ACD/IUPAC Name]
241-594-3 [EINECS]
3SSS1 [WLN]
Methyl propyl trisulfide
Methyl propyl trisulphide
Trisulfane, 1-methyl-3-propyl- [ACD/Index Name]
More...

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

ON3O10BZAN [DBID]
3308 [DBID]
CCRIS 3267 [DBID]
FEMA No. 3308 [DBID]
UNII:ON3O10BZAN [DBID]
UNII-ON3O10BZAN [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Appearance:

      Pale yellow, mobile liquid with powerful, penetrating, warm, herbaceous odour somewhat reminiscent of onion Food and Agriculture Organization of the United Nations Methyl propyl trisulfide
  • Gas Chromatography

    • Retention Index (Kovats):

      1146 (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: 17619362; 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

    • Retention Index (Normal Alkane):

      1134 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 17619362; 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
      1116 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 200 C; CAS no: 17619362; Active phase: HP-1; Carrier gas: H2; Phase thickness: 0.17 um; Data type: Normal alkane RI; Authors: Lopes, D.; Godoy, R.L.O.; Goncalves, S.L.; Koketsu, M.; Oliveira, A.M., Sulphur constituents of the essential oil of Nira (Allium tuberosum Rottl.) cultivated in Brazil, Flavour Fragr. J., 12, 1997, 237-239.) NIST Spectra nist ri
      1143 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 35 C; End T: 150 C; CAS no: 17619362; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Hanum, T.; Sinha, N.K.; Guyer, D.E.; Cash, J.N., Pyruvate and flavor development in macerated onions (Allium cepa L.) by .gamma.-glutamyl transpeptidase and exogenous C-S lyase, Food Chem., 54, 1995, 183-188.) NIST Spectra nist ri
      1097 (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: 260 C; End time: 60 min; Start time: 5 min; CAS no: 17619362; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Yu, T.-H.; Wu, C.-M.; Rosen, R.T.; Hartman, T.G.; Ho, C.-T., Volatile compounds in generated from thermal degradation of alliin and deoxyalliin in an aqueous solution, J. Agric. Food Chem., 42, 1994, 146-153.) NIST Spectra nist ri
      1168 (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: 17619362; 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
      1150 (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: 17619362; 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
      1142.8 (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: 17619362; 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
      1539 (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: 17619362; 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.) NIST Spectra nist ri
      1547.6 (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: 17619362; 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):

      1130 (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: 17619362; 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: 17619362; 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
      1132 (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: 17619362; 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: 17619362; 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
      1118.1 (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: 17619362; 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
      1134 (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: 17619362; 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., 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: 17619362; 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
      1137 (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: 17619362; 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
      1531 (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: 17619362; 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 during long-term frozen storage of unblanched leek (Allium ampeloprasum Var. Bulga) as affected by packaging atmosphere and slice thickness, J. Agric. Food Chem., 52, 2004, 1234-1240.) NIST Spectra nist ri
      1519 (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: 200 C; End time: 30 min; Start time: 5 min; CAS no: 17619362; Active phase: DB-Wax; Carrier gas: He; 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.) NIST Spectra nist ri
      1529 (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: 17619362; 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.) NIST Spectra nist ri
      1576 (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: 17619362; 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
      1523 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 200 C; End time: 30 min; Start time: 4 min; CAS no: 17619362; Active phase: CP-Wax 52CB; Carrier gas: N2; Data type: Linear RI; Authors: Kim, S.M.; Wu, C.M.; Kubota, K.; Kobayashi, A., Effect of soybean oil on garlic volatile compounds isoalted by distillation, J. Agric. Food Chem., 43, 1995, 449-452.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 220.4±23.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.8±3.0 kJ/mol
Flash Point: 87.3±19.7 °C
Index of Refraction: 1.567
Molar Refractivity: 44.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 3.14
ACD/BCF (pH 5.5): 142.37
ACD/KOC (pH 5.5): 1210.65
ACD/LogD (pH 7.4): 3.14
ACD/BCF (pH 7.4): 142.37
ACD/KOC (pH 7.4): 1210.65
Polar Surface Area: 76 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 40.0±3.0 dyne/cm
Molar Volume: 136.5±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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  217.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -10.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.15  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  264.5
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  315.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.30E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.151E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -0.870  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.730
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6741
   Biowin2 (Non-Linear Model)     :   0.6937
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8582  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6251  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3527
   Biowin6 (MITI Non-Linear Model):   0.2629
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7289
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.6280
     BioHC Half-Life (days)     :   4.2462

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  18.7 Pa (0.14 mm Hg)
  Log Koa (Koawin est  ): 3.730
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61E-007 
       Octanol/air (Koa) model:  1.32E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.8E-006 
       Mackay model           :  1.29E-005 
       Octanol/air (Koa) model:  1.05E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 461.3377 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.693 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.33E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  274.7
      Log Koc:  2.439 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.499 (BCF = 31.53)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  0.0033 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.488  hours
    Half-Life from Model Lake :      120.4  hours   (5.016 days)

 Removal In Wastewater Treatment:
    Total removal:              58.02  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     3.06  percent
    Total to Air:               54.90  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.301           0.556        1000       
   Water     34.8            360          1000       
   Soil      64.4            720          1000       
   Sediment  0.45            3.24e+003    0          
     Persistence Time: 184 hr

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