ChemSpider 2D Image | Allyl methyl trisulfide | C4H8S3

Allyl methyl trisulfide

  • Molecular FormulaC4H8S3
  • Average mass152.301 Da
  • Monoisotopic mass151.978806 Da
  • ChemSpider ID55787

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1-Allyl-3-methyltrisulfan [German] [ACD/IUPAC Name]
1-Allyl-3-methyltrisulfane [ACD/IUPAC Name]
1-Allyl-3-méthyltrisulfane [French] [ACD/IUPAC Name]
1-methyl-3-(prop-2-en-1-yl)trisulfane
251-843-8 [EINECS]
34135-85-8 [RN]
Allyl methyl trisulfide
Methyl allyl trisulfide
Methyl-2-propenyltrisulfide
Trisulfane, 1-methyl-3-(2-propen-1-yl)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

983O8ZL28A [DBID]
CCRIS 3265 [DBID]
FEMA No. 3253 [DBID]
UNII:983O8ZL28A [DBID]
UNII-983O8ZL28A [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1161 (estimated with error: 46) NIST Spectra mainlib_58239
      1132 (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: 34135858; 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
      1123 (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: 50 C; End T: 230 C; Start time: 3 min; CAS no: 34135858; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Zoghbi, M.G.B.; Ramos, L.S.; Maia, J.G.S.; da Silva, M.L.; Luz, A.I.R., Volatile sulfides of the Amazonian garlic bush, J. Agric. Food Chem., 32, 1984, 1009-1010.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1110 (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: 2 K/min; Start T: 40 C; End T: 220 C; Start time: 2 min; CAS no: 34135858; Active phase: SPB-1; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rao, P.P.; Nagender, A.; Rao, L.J.; Rao, D.G., Studies on the effects of microwave drying and cabinet tray drying on the chemical composition of volatile oils of garlic powders, Eur. Food Res. Technol., 224, 2007, 791-795.) NIST Spectra nist ri
      1126 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; CAS no: 34135858; Active phase: SPB-1; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rao, P.P.; Nagender, A.; Rao, L.J.; Rao, D.G., Studies on the effects of microwave drying and cabinet tray drying on the chemical composition of volatile oils of garlic powders, Eur. Food Res. Technol., 224, 2007, 791-795.) NIST Spectra nist ri
      1120 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 34135858; 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
      1100 (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: 34135858; 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
      1124 (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: 34135858; 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
      1135 (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: 3 K/min; Start T: 60 C; End T: 270 C; CAS no: 34135858; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zoghbi, M.G.B.; Andrade, E.H.A.; Maia, J.G.S., Volatile constituents from Adenocalymma alliaceum Miers and Petiveria alliacea L., two medicinal herbs of the Amazon, Flavour Fragr. J., 17, 2002, 133-135., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 35 C; End T: 220 C; End time: 30 min; Start time: 3 min; CAS no: 34135858; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: Weinberg, D.S.; Manier, M.L.; Richardson, M.D.; Haibach, F.G.; Rogers, T.S., Identification and quantification of anticarcinogens in garlic extract and licorice root extract powder, J. Hi. Res. Chromatogr., 15, 1992, 641-654.) NIST Spectra nist ri
      1133 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C (10min) => 3C/min =>120C =>10C/min =>250C (5min); CAS no: 34135858; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ansorena, D.; Gimeno, O.; Astiasaran, I.; Bello, J., Analysis of volatile compounds by GC-MS of a dry fermented sausage: chorizo de Pamplona, Food Res. Int., 34, 2001, 67-75.) NIST Spectra nist ri
      1165 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 40C (10min) => 3C/min => 95C =>10C/min => 270C (10min); CAS no: 34135858; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mateo, J.; Zumalacarregui, J.M., Volatile compounds in chorizo and their changes during ripening, Meat Sci., 44(4), 1996, 255-273.) NIST Spectra nist ri
      1162 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 40C (10min) => 3C/min => 95C =>10C/min => 270C (10min); CAS no: 34135858; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mateo, J.; Zumalacarregui, J.M., Volatile compounds in chorizo and their changes during ripening, Meat Sci., 44(4), 1996, 255-273.) NIST Spectra nist ri
      1164 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 40C (10min) => 3C/min => 95C =>10C/min => 270C (10min); CAS no: 34135858; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mateo, J.; Zumalacarregui, J.M., Volatile compounds in chorizo and their changes during ripening, Meat Sci., 44(4), 1996, 255-273.) NIST Spectra nist ri
    • Retention Index (Linear):

      1112 (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: 34135858; 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.) NIST Spectra nist ri
      1116 (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: 34135858; 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.) NIST Spectra nist ri
      1130 (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: 34135858; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Linear RI; Authors: Yu, T.-H.; Lin, L.-Y.; Ho, C.-T., Volatile compounds of blanched, fried blanched, and baked blanched garlic slices, J. Agric. Food Chem., 42(6), 1994, 1342-1347.) NIST Spectra nist ri
      1120 (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: 34135858; 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
      1142 (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: 7 K/min; Start T: 40 C; End T: 265 C; End time: 5 min; CAS no: 34135858; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Mahattanatawee K.; Perez-Cacho P.R.; Davenport T.; Rouseff R., Comparison of three lychee cultivar odor profiles using gas chromatography-olfactometry and gas chromatography-sulfur detection, J. Agric. Food Chem., 55, 2007, 1939-1944.) NIST Spectra nist ri
      1149 (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: 200 C; Start time: 10 min; CAS no: 34135858; Active phase: DB-5; Carrier gas: He; Data type: Linear RI; Authors: Kim, S.M.; Wu, C.M.; Kobayashi, A.; Kubota, K.; Okumura, J., Volatile compounds in stir-fried garlic, J. Agric. Food Chem., 43, 1995, 2951-2955.) NIST Spectra nist ri
      1592 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 7 K/min; Start T: 40 C; End T: 240 C; End time: 5 min; CAS no: 34135858; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Mahattanatawee K.; Perez-Cacho P.R.; Davenport T.; Rouseff R., Comparison of three lychee cultivar odor profiles using gas chromatography-olfactometry and gas chromatography-sulfur detection, J. Agric. Food Chem., 55, 2007, 1939-1944.) NIST Spectra nist ri
      1605 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 220 C; Start time: 3 min; CAS no: 34135858; Active phase: FFAP; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Calvo-Gomez, O.; Morales-Lopez, J.; Lopez, M.G., Solid-phase microextraction-gas chromatographic-mass spectrometric analysis of garlic oil obtained by hydrodistillation, J. Chromatogr. A, 1036, 2004, 91-93.) NIST Spectra nist ri
      1591 (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: 50 C; End T: 200 C; CAS no: 34135858; Active phase: Carbowax; Carrier gas: He; Data type: Linear RI; Authors: Edris, A.E.; Fadel, H.M., Investigation of the volatile aroma components of garlic leaves essential oil. Possibility of utilization to enrich garlic bulb oil, Eur. Food Res. Technol., 214, 2002, 105-107.) NIST Spectra nist ri
      1587 (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: 34135858; 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
      1588 (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: 34135858; 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
      1593 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 200 C; CAS no: 34135858; Active phase: CP-Wax 52CB; Carrier gas: N2; Data type: Linear RI; Authors: Yu, T.-H.; Wu, C.-M., Stability of Allicin in Garlic Juice, J. Food Sci., 54(4), 1989, 977-981., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 200 C; CAS no: 34135858; Active phase: CP-Wax 52CB; Carrier gas: N2; Data type: Linear RI; Authors: Yu, T.-H.; Wu, C.-M.; Chen, S.-Y., Effects of pH adjustment and heat treatment on the stability and the formation of volatile compounds of garlic, J. Agric. Food Chem., 37(3), 1989, 730-734., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 200 C; CAS no: 34135858; Active phase: CP-Wax 52CB; Carrier gas: N2; Data type: Linear RI; Authors: Yu, T.-H.; Wu, C.-M.; Liou, Y.-C., Volatile compounds from garlic, J. Agric. Food Chem., 37(3), 1989, 725-730.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 212.7±33.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.1±3.0 kJ/mol
Flash Point: 82.9±22.4 °C
Index of Refraction: 1.588
Molar Refractivity: 44.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.76
ACD/LogD (pH 5.5): 3.09
ACD/BCF (pH 5.5): 131.50
ACD/KOC (pH 5.5): 1143.74
ACD/LogD (pH 7.4): 3.09
ACD/BCF (pH 7.4): 131.50
ACD/KOC (pH 7.4): 1143.74
Polar Surface Area: 76 Å2
Polarizability: 17.6±0.5 10-24cm3
Surface Tension: 40.7±3.0 dyne/cm
Molar Volume: 131.6±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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  215.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -12.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.162  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  29 @ 0.05 mm Hg deg C
    VP  (exp database):  5.00E-02 mm Hg at 29 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  353.1
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  321.88 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.46E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.193E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -0.998  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.718
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6750
   Biowin2 (Non-Linear Model)     :   0.6998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8626  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6280  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3275
   Biowin6 (MITI Non-Linear Model):   0.2081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5619
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.6386
     BioHC Half-Life (days)     :   4.3508

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.67 Pa (0.05 mm Hg)
  Log Koa (Koawin est  ): 3.718
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.5E-007 
       Octanol/air (Koa) model:  1.28E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.63E-005 
       Mackay model           :  3.6E-005 
       Octanol/air (Koa) model:  1.03E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 484.6460 E-12 cm3/molecule-sec
      Half-Life =     0.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.890 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 2.61E-005 (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 = 1.394 (BCF = 24.76)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  0.00246 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.553  hours
    Half-Life from Model Lake :      120.4  hours   (5.017 days)

 Removal In Wastewater Treatment:
    Total removal:              51.03  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     2.64  percent
    Total to Air:               48.33  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.282           0.518        1000       
   Water     35.5            360          1000       
   Soil      63.9            720          1000       
   Sediment  0.358           3.24e+003    0          
     Persistence Time: 183 hr




                    

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