ChemSpider 2D Image | methyl thioacetate | C3H6OS

methyl thioacetate

  • Molecular FormulaC3H6OS
  • Average mass90.144 Da
  • Monoisotopic mass90.013931 Da
  • ChemSpider ID66391

More details:

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

1-(methylsulfanyl)ethan-1-one
1534-08-3 [RN]
1-Methyl sulfanyl ethanone
216-252-1 [EINECS]
Éthanethioate de S-méthyle [French] [ACD/IUPAC Name]
Ethanethioic acid, S-methyl ester [ACD/Index Name]
methyl thioacetate
S-Methyl ethanethioate [ACD/IUPAC Name]
S-METHYL THIOACETATE
S-Methyl-ethanthioat [German] [ACD/IUPAC Name]
More...

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

PF2D4MWX79 [DBID]
15348-3 [DBID]
3876 [DBID]
UNII:PF2D4MWX79 [DBID]
UNII-PF2D4MWX79 [DBID]
ZINC02004049 [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography

    • Retention Index (Kovats):

      706 (estimated with error: 89) NIST Spectra mainlib_29192
      689 (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: 1534083; Active phase: Apiezon M; Carrier gas: He or N2; Substrate: Chromosorb W, AW-DMCS; Data type: Kovats RI; Authors: Garbuzov, V.G.; Misharina, T.A.; Aerov, A.F.; Golovnya, R.V., Gas chromatographic retention indices for sulphur(II)-containing organic substances, J. Anal. Chem. USSR (Engl. Transl.), 40(4), 1985, 576-586, In original 709-720., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.1 m; Column type: Packed; Start T: 130 C; CAS no: 1534083; Active phase: Apiezon M; Substrate: Chromosorb W, AW/DMCS; Data type: Kovats RI; Authors: Golovnya, R.V.; Garbuzov, V.G.; Aerov, A.F., Comparison of the retention indices and differential molar free energies of solution for thiolic and carboxylic esters on gas-chromatographic columns with various polarities, Izv. Akad. Nauk SSSR Ser. Khim., 10, 1981, 1877-1880, In original 2284-2288.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      675 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 36C=>20C/min=>120C(20min)=>2C/min=>250C(30min); CAS no: 1534083; Active phase: CP Sil 5 CB; Phase thickness: 1.2 um; Data type: Normal alkane RI; Authors: Lermusieau, G.; Bulens, M.; Collin, S., Use of GC-olfactometry to identify the hop aromatic compounds in beer, J. Agric. Food Chem., 49, 2001, 3867-3874., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.6 mm; Column length: 200 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 20 C; End T: 220 C; CAS no: 1534083; Active phase: SE-30; Carrier gas: N2; Data type: Normal alkane RI; Authors: Dirinck, P.J.; de Pooter, H.L.; Willaert, G.A.; Schamp, N.M., Flavor quality of cultivated strawberries: the role of the sulfur compounds, J. Agric. Food Chem., 29, 1981, 316-321.) NIST Spectra nist ri
      683 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 33C (16.5min) =>2C/min => 160C => 20C/min => 200C (9min); CAS no: 1534083; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 1.2 um; Data type: Normal alkane RI; Authors: Gijs, L.; Piraprez, G.; Perpete, P.; Spinnler, E.; Collin, S., Retention of sulfur flavours by food matrix and determination of sensorial data independent of the medium composition, Food Chem., 69, 2000, 319-330.) NIST Spectra nist ri
      671 (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: 1534083; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Yu, T.-H.; Ho, C.-T., Volatile compounds generated from thermal reaction of methionine and methionine sulfoxide with or without glucose, J. Agric. Food Chem., 43, 1995, 1641-1646., 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: 4 K/min; Start T: 30 C; End T: 200 C; End time: 20 min; Start time: 25 min; CAS no: 1534083; Active phase: DB-1; Data type: Normal alkane RI; Authors: Hansen, M.; Buttery, R.G.; Stern, D.J.; Cantwell, M.I.; Ling, L.C., Broccoli storage under low-oxygen atmosphere: Identification of higher boiling volatiles, J. Agric. Food Chem., 40(5), 1992, 850-852.) NIST Spectra nist ri
      689.6 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.03 in; Column length: 1000 ft; Column type: Capillary; Heat rate: 4 K/min; Start T: 80 C; End T: 225 C; Start time: 5 min; CAS no: 1534083; Active phase: SF-96; Data type: Normal alkane RI; Authors: Mussinan, C.J.; Walradt, J.P., Volatile constituents of pressure cooked pork liver, J. Agric. Food Chem., 22(5), 1974, 827-831.) NIST Spectra nist ri
      1056 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C(8min) =>6C/min =>60C =>4C/min =>160C=> 20C/min => 200C(1min); CAS no: 1534083; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Berard, J.; Bianchi, F.; Careri, M.; Chatel, A.; Mangia, A.; Musci, M., Characterization of the volatile fraction and of free fatty acids of "Fontina Valle d'Aosta", a protected designation of origin Italian cheese, Food Chem., 105, 2007, 293-300.) NIST Spectra nist ri
      1044 (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: 1534083; 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., Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 40C(5min) =>5C/min =>120C =>25C/min => 230C(5min); CAS no: 1534083; Active phase: CP-Wax 52CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mallouchos, A.; Skandamis, P.; Loukatos, P.; Komaitis, M.; Koutinas, A.; Kanellaki, M., Volatile compounds of wines produced by cells immobilized on grape skins, J. Agric. Food Chem., 51, 2003, 3060-3066.) NIST Spectra nist ri
      1060 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 190 C; Start time: 6 min; CAS no: 1534083; Active phase: HP-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Sanz, C.; Maeztu, L.; Zapelena, M.J.; Bello, J.; Cid, C., Profiles of volatile compounds and sensory analysis of three blends of coffee: influence of different proportions of Arabica and Robusta and influence of roasting coffee with sugar, J. Sci. Food Agric., 82, 2002, 840-847.) NIST Spectra nist ri
      1050 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 190 C; Start time: 6 min; CAS no: 1534083; Active phase: HP-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Sanz, C.; Ansorena, D.; Bello, J.; Cid, C., Optimizing headspace temperature and time sampling for identification of volatile compounds in ground roasted Arabica coffee, J. Agric. Food Chem., 49, 2001, 1364-1369.) NIST Spectra nist ri
      1054 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 210 C; CAS no: 1534083; Active phase: DB-Wax; Data type: Normal alkane RI; Authors: Iwatsuki, K.; Mizota, Y.; Kubota, T.; Nishimura, O.; Masuda, H.; Sotoyama, K.; Tomita, M., Aroma extract dilution analysis. Evluation of aroma of pasteurized and UHT processed milk by aroma extract dilution analysis, Nippon Shokuhin Kagaku Kogaku Kaishi, 46(9), 1999, 587-597.) NIST Spectra nist ri
      1052.2 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.03 in; Column length: 200 ft; Column type: Capillary; Heat rate: 2 K/min; Start T: 75 C; End T: 225 C; End time: 5 min; CAS no: 1534083; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Mussinan, C.J.; Katz, I., Isolation and identification of some sulfur chemicals present in two model systems approximating cooked meat, J. Agric. Food Chem., 21(1), 1973, 43-45.) NIST Spectra nist ri
      1056.4 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.03 in; Column length: 200 ft; Column type: Capillary; Heat rate: 2 K/min; Start T: 75 C; End T: 225 C; End time: 5 min; CAS no: 1534083; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Mussinan, C.J.; Katz, I., Isolation and identification of some sulfur chemicals present in two model systems approximating cooked meat, J. Agric. Food Chem., 21(1), 1973, 43-45.) NIST Spectra nist ri

    • Retention Index (Linear):

      701 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C (1min) =>5C/min => 100C => 10C/min => 250C (9min); CAS no: 1534083; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Beaulieu, J.C.; Grimm, C.C., Identification of volatile compounds in cantaloupe at various developmental stages using solid phase microextraction, J. Agric. Food Chem., 49, 2001, 1345-1352.) NIST Spectra nist ri
      702 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 0 0C (8 min) -> (1 min) -> 50 0C (2 min) ^ 2.5 0C/min -> 100 0C ^ 6 0C/min -> 250 0C; CAS no: 1534083; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.50 um; Data type: Linear RI; Authors: Bauchot, A.D.; Mottram, D.S.; Dodson, A.T.; John, P., Effect of aminocyclopropane-1-carboxylic acid oxidase antisense gene on the formation of volatile esters in cantaloupe charentais melon (Cv. Vedrandais), J. Agric. Food Chem., 46(11), 1998, 4787-4792.) NIST Spectra nist ri
      699 (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: 3 K/min; Start T: 40 C; End T: 200 C; End time: 2 min; Start time: 5 min; CAS no: 1534083; Active phase: SPB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Verdier-Metz., I.; Coulon, J.-B.; PPradel, P.; Viallon, C.; Berdague, J.-L., Effect of forage conservation (hay or silage) and cow breed on the coagulation properties of milks and on the characteristics of ripened cheeses, J. Dairy Res., 65, 1998, 9-21.) NIST Spectra nist ri
      1056 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C(8min) =>4C/min =>60C =>6C/min =>160C=>20C/min =>200C(1min); CAS no: 1534083; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Bianchi, F.; Careri, M.; Mangia, A.; Musci, M., Retention indices in the analysis of food aroma volatile compounds in temperature-programmed gas chromatography: Database creation and evaluation of precision and robustness, J. Sep. Sci., 39, 2007, 563-572.) NIST Spectra nist ri
      1052 (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: 40 C; End T: 250 C; CAS no: 1534083; Active phase: CP-Wax 52CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Kourkoutas, D.; Elmore, J.S.; Mottram, D.S., Comparison of the volatile compositions and flavour properties of cantaloupe, Galia and honeydew muskmelons, Food Chem., 97, 2006, 95-102.) NIST Spectra nist ri
      1046 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 35C(2min) => 6C/min=> 180C=>10C/min => 240C (10min); CAS no: 1534083; Active phase: DB-FFAP; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Huynh-Ba, T.; Matthey-Doret, W.; Fay, L.B.; Rhlid, R.B., Generation of thiols by biotransformation of cysteine-aldehyde conjugates with Baker's yeast, J. Agric. Food Chem., 51, 2003, 3629-3635.) NIST Spectra nist ri
      1041 (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: 1534083; 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
      1057 (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: 20 C; End T: 200 C; End time: 1 min; Start time: 1 min; CAS no: 1534083; Active phase: FFAP; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Ott, A.; Fay, L.B.; Chaintreau, A., Determination and origin of the aroma impact compounds of yogurt flavor, J. Agric. Food Chem., 45, 1997, 850-858.) NIST Spectra nist ri
      1090 (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: 50 C; End T: 230 C; CAS no: 1534083; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shimoda, M.; Peralta, R.R.; Osajima, Y., Headspace gas analysis of fish sauce, J. Agric. Food Chem., 44, 1996, 3601-3605.) NIST Spectra nist ri
      1047 (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: 35 C; End T: 180 C; Start time: 5 min; CAS no: 1534083; Active phase: DB-Wax; Carrier gas: He; Data type: Linear RI; Authors: Stashenko, H.; Macku, C.; Shibamato, T., Monitoring volatile chemicals formed from must during yeast fermentation, J. Agric. Food Chem., 40, 1992, 2257-2259.) 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: 89.7±9.0 °C at 760 mmHg
Vapour Pressure: 57.9±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.0±3.0 kJ/mol
Flash Point: 6.4±12.3 °C
Index of Refraction: 1.450
Molar Refractivity: 24.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.73
ACD/LogD (pH 5.5): 0.92
ACD/BCF (pH 5.5): 2.95
ACD/KOC (pH 5.5): 75.57
ACD/LogD (pH 7.4): 0.92
ACD/BCF (pH 7.4): 2.95
ACD/KOC (pH 7.4): 75.57
Polar Surface Area: 42 Å2
Polarizability: 9.5±0.5 10-24cm3
Surface Tension: 29.2±3.0 dyne/cm
Molar Volume: 89.1±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) =  0.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  115.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -55.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  19  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8.012e+004
       log Kow used: 0.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4145e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.24E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.813E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.22  (KowWin est)
  Log Kaw used:  -2.593  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.813
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7046
   Biowin2 (Non-Linear Model)     :   0.8492
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0000  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7177  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4448
   Biowin6 (MITI Non-Linear Model):   0.4906
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6769
 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):  2.37E+003 Pa (17.8 mm Hg)
  Log Koa (Koawin est  ): 2.813
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E-009 
       Octanol/air (Koa) model:  1.6E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.57E-008 
       Mackay model           :  1.01E-007 
       Octanol/air (Koa) model:  1.28E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.6596 E-12 cm3/molecule-sec
      Half-Life =     6.445 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    77.339 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.34E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.272
      Log Koc:  0.631 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.22 (estimated)

 Volatilization from Water:
    Henry LC:  6.24E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      9.877  hours
    Half-Life from Model Lake :      187.4  hours   (7.807 days)

 Removal In Wastewater Treatment:
    Total removal:               5.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.71  percent
    Total to Air:                3.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       12              155          1000       
   Water     45              360          1000       
   Soil      42.9            720          1000       
   Sediment  0.0835          3.24e+003    0          
     Persistence Time: 288 hr

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