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Search term: OQVAOEIMSKZGAL (Found by InChIKey (skeleton match))

ChemSpider 2D Image | 3949 | C6H8OS

3949

  • Molecular FormulaC6H8OS
  • Average mass128.192 Da
  • Monoisotopic mass128.029587 Da
  • ChemSpider ID459075

More details:






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

2-Methyl-3-(methylsulfanyl)furan [ACD/IUPAC Name]
2-Methyl-3-(methylsulfanyl)furan [German] [ACD/IUPAC Name]
2-Méthyl-3-(méthylsulfanyl)furane [French] [ACD/IUPAC Name]
2-Methyl-3-(methylthio)furan
2-methyl-3-methylthiofuran
3949
63012-97-5 [RN]
Furan, 2-methyl-3-(methylthio)- [ACD/Index Name]
Methyl methylthiofuran
MFCD03701635
More...

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

M46N02LDL4 [DBID]
CCRIS 4693 [DBID]
UNII:M46N02LDL4 [DBID]
UNII-M46N02LDL4 [DBID]
W394904_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-38245]
      Yellow liquid; meaty aroma Food and Agriculture Organization of the United Nations 2-Methyl-3-(methylthio)furan
    • Safety:

      20/21/22 Novochemy [NC-38245]
      20/21/36/37/39 Novochemy [NC-38245]
      GHS07; GHS09 Novochemy [NC-38245]
      H332; H403 Novochemy [NC-38245]
      P261; P262 Biosynth Q-100727
      P332+P313; P305+P351+P338 Novochemy [NC-38245]
      R52/53 Novochemy [NC-38245]
      Warning Novochemy [NC-38245]
  • Gas Chromatography
    • Retention Index (Kovats):

      983 (estimated with error: 89) NIST Spectra mainlib_360406
      957 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 30C=>1C/min =>55C=>2C/min =>200C; CAS no: 63012975; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Kovats RI; Authors: MacLeod, G.; Ames, J., 2-Methyl-3-(methylthio)furan: a meaty character impact aroma compound identified from cooked beef, Chem. Ind. (London), , 1986, 175-177.) NIST Spectra nist ri
      959 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 30C=>1C/min =>55C=>2C/min =>200C; CAS no: 63012975; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Kovats RI; Authors: MacLeod, G.; Ames, J., 2-Methyl-3-(methylthio)furan: a meaty character impact aroma compound identified from cooked beef, Chem. Ind. (London), , 1986, 175-177.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      925 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 63012975; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Misharina, T.A., Sorption regularities of sulfur- and oxygen-containing compounds in chromatography and their application in identification of volatile organic compounds, Diss. degree of Dr. Sci. (Chemistry), 1995, 52.) NIST Spectra nist ri
      933 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 35 0C (5 min), 2 0C/min to 150 0C, 3 0C/min to 260 0C (30 min); CAS no: 63012975; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Ruther, J.; Baltes, W., Sulfur-containing furans in commercial meat flavorings, J. Agric. Food Chem., 42(10), 1994, 2254-2259.) NIST Spectra nist ri
      1383 (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: 70 C; End T: 180 C; CAS no: 63012975; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Tressl, R.; Silwar, R., Investigation of sulfur-containing components in roasted coffee, J. Agric. Food Chem., 29, 1981, 1078-1082.) NIST Spectra nist ri
    • Retention Index (Linear):

      944 (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: 220 C; End time: 30 min; Start time: 5 min; CAS no: 63012975; Active phase: CP Sil 8 CB; Data type: Linear RI; Authors: Mahadevan, K.; Farmer, L., Key Odor Impact Compounds in Three Yeast Extract Pastes, J. Agric. Food Chem., 54, 2006, 7242-7250.) NIST Spectra nist ri
      963 (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: 63012975; 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
      938 (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: 3 K/min; Start T: 40 C; End T: 200 C; End time: 60 min; Start time: 5 min; CAS no: 63012975; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Baek, H.H.; Kim, C.J.; Ahn, B.H.; Nam, H.S.; Cadwallader, K.R., Aroma extract dilution analysis of a beeflike process flavor from extruded enzyme-hydrolyzed soybean protein, J. Agric. Food Chem., 49, 2001, 790-793.) NIST Spectra nist ri
      910 (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: 220 C; End time: 30 min; Start time: 5 min; CAS no: 63012975; Active phase: CP Sil 8 CB; Data type: Linear RI; Authors: Chevance, F.F.V.; Farmer, L.J., Identification of major volatile odor compounds in frankfurters, J. Agric. Food Chem., 47, 1999, 5151-5160.) NIST Spectra nist ri
      947 (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: 63012975; 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.) NIST Spectra nist ri
      1337 (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: 220 C; End time: 30 min; Start time: 5 min; CAS no: 63012975; Active phase: CP-Wax 52CB; Data type: Linear RI; Authors: Mahadevan, K.; Farmer, L., Key Odor Impact Compounds in Three Yeast Extract Pastes, J. Agric. Food Chem., 54, 2006, 7242-7250.) NIST Spectra nist ri
      1338 (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: 220 C; End time: 30 min; Start time: 5 min; CAS no: 63012975; Active phase: CP-Wax 52CB; Data type: Linear RI; Authors: Mahadevan, K.; Farmer, L., Key Odor Impact Compounds in Three Yeast Extract Pastes, J. Agric. Food Chem., 54, 2006, 7242-7250.) NIST Spectra nist ri
      1356 (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: 220 C; End time: 30 min; Start time: 5 min; CAS no: 63012975; Active phase: CP-Wax 52CB; Data type: Linear RI; Authors: Mahadevan, K.; Farmer, L., Key Odor Impact Compounds in Three Yeast Extract Pastes, J. Agric. Food Chem., 54, 2006, 7242-7250.) NIST Spectra nist ri
      1330 (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: 220 C; End time: 30 min; Start time: 5 min; CAS no: 63012975; Active phase: CP-Wax 52CB; Data type: Linear RI; Authors: Chevance, F.F.V.; Farmer, L.J., Identification of major volatile odor compounds in frankfurters, J. Agric. Food Chem., 47, 1999, 5151-5160.) NIST Spectra nist ri
      1343 (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: 210 C; End time: 30 min; Start time: 5 min; CAS no: 63012975; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Ruther, J.; Baltes, W., Sulfur-containing furans in commercial meat flavorings, J. Agric. Food Chem., 42(10), 1994, 2254-2259.) NIST Spectra nist ri
      1329 (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: 63012975; 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
      1333 (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: 63012975; 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: 164.2±28.0 °C at 760 mmHg
Vapour Pressure: 2.6±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.4±3.0 kJ/mol
Flash Point: 53.1±24.0 °C
Index of Refraction: 1.529
Molar Refractivity: 36.5±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.33
ACD/LogD (pH 5.5): 2.49
ACD/BCF (pH 5.5): 45.99
ACD/KOC (pH 5.5): 539.24
ACD/LogD (pH 7.4): 2.49
ACD/BCF (pH 7.4): 45.99
ACD/KOC (pH 7.4): 539.24
Polar Surface Area: 38 Å2
Polarizability: 14.5±0.5 10-24cm3
Surface Tension: 35.8±5.0 dyne/cm
Molar Volume: 118.3±5.0 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) =  2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  172.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -12.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  670.5
       log Kow used: 2.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  804.89 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.446E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.51  (KowWin est)
  Log Kaw used:  -2.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.660
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7412
   Biowin2 (Non-Linear Model)     :   0.8539
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8410  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5943  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3891
   Biowin6 (MITI Non-Linear Model):   0.3525
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1939
 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):  167 Pa (1.25 mm Hg)
  Log Koa (Koawin est  ): 4.660
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.8E-008 
       Octanol/air (Koa) model:  1.12E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.5E-007 
       Mackay model           :  1.44E-006 
       Octanol/air (Koa) model:  8.98E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.1968 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.05E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  464.2
      Log Koc:  2.667 

 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 = 1.233 (BCF = 17.11)
       log Kow used: 2.51 (estimated)

 Volatilization from Water:
    Henry LC:  0.000173 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.987  hours
    Half-Life from Model Lake :      149.3  hours   (6.223 days)

 Removal In Wastewater Treatment:
    Total removal:              10.67  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  percent
    Total to Air:                7.71  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.245           1.28         1000       
   Water     24.9            360          1000       
   Soil      74.6            720          1000       
   Sediment  0.177           3.24e+003    0          
     Persistence Time: 357 hr




                    

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