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Search term: WGQKBCSACFQGQY-UHFFFAOYSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | 2-Methyl-1-butanethiol | C5H12S


  • Molecular FormulaC5H12S
  • Average mass104.214 Da
  • Monoisotopic mass104.065971 Da
  • ChemSpider ID15090

More details:

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

1878-18-8 [RN]
1-Butanethiol, 2-methyl- [ACD/Index Name]
217-515-3 [EINECS]
2-Methyl-1-butanethiol [ACD/IUPAC Name]
2-Méthyl-1-butanethiol [French] [ACD/IUPAC Name]
2-Methyl-1-butanthiol [German] [ACD/IUPAC Name]
2-Methylbutyl mercaptan
MFCD00004883 [MDL number]

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

3303 [DBID]
1878-18-8; 110549-12-7 [DBID]
FEMA No. 3303 [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid with disagreeable odour Food and Agriculture Organization of the United Nations 2-Methyl-1-butanethiol
    • Safety:

      11-36/37/38 Alfa Aesar B21949
      3 Alfa Aesar B21949
      9-16-23-26-33-37-60 Alfa Aesar B21949
      Danger Alfa Aesar B21949
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar B21949
      H225-H315-H319-H335 Alfa Aesar B21949
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar B21949
  • Gas Chromatography
    • Retention Index (Kovats):

      758 (estimated with error: 46) NIST Spectra mainlib_1286, replib_114555
    • Retention Index (Normal Alkane):

      775 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 100 m; Column type: Capillary; Start T: 50 C; CAS no: 1878188; Active phase: DC-200; Carrier gas: Argon; Data type: Normal alkane RI; Authors: Leppin, E.; Gollnick, K.; Schomburg, G., Gas chromatographic identification of isomeric mercaptans, Chromatographia, 2, 1969, 535-540.) NIST Spectra nist ri
      1004 (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: 70 C; End T: 220 C; End time: 40 min; CAS no: 1878188; Active phase: TC-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ishizaki, S.; Tachihara, T.; Tamura, H.; Yanai, T.; Kitahara, T., Evaluation of odour-active compounds in roasted shrimp (Sergia lucens Hansen) by aroma extract dilution analysis, Flavour Fragr. J., 20, 2005, 562-566., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 1878188; Active phase: TC-Wax; Data type: Normal alkane RI; Authors: Tachihara, T.; Ishizaki, S.; Ishikawa, M.; Kitahara, T., Studies on the volatile compounds of roasted spotted shrimp, Chemistry & Biodiversity, 1, 2004, 2024-2033.) NIST Spectra nist ri
    • Retention Index (Linear):

      771 (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: 2 K/min; Start T: 40 C; End T: 220 C; Start time: 5 min; CAS no: 1878188; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Kim, J.S., Einfluss der Temperatur beim Rosten von Sesam auf Aroma und antioxidative Eigenschaften des Ols, PhD Thesis, Technischen Universitat Berlin zur Erlangung des akademischen Grades, Berlin, 2001, 151.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 114.8±8.0 °C at 760 mmHg
Vapour Pressure: 23.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.9±3.0 kJ/mol
Flash Point: 19.4±0.0 °C
Index of Refraction: 1.440
Molar Refractivity: 33.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.66
ACD/LogD (pH 5.5): 2.41
ACD/BCF (pH 5.5): 39.94
ACD/KOC (pH 5.5): 487.38
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 39.90
ACD/KOC (pH 7.4): 486.91
Polar Surface Area: 39 Å2
Polarizability: 13.1±0.5 10-24cm3
Surface Tension: 24.9±3.0 dyne/cm
Molar Volume: 125.5±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) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  116.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -75.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  18.3  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  116.5 deg C
    VP  (exp database):  2.00E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  599.2
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  431.36 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.12E-003  atm-m3/mole
   Group Method:   9.96E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.188E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (KowWin est)
  Log Kaw used:  -0.479  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.149
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6979
   Biowin2 (Non-Linear Model)     :   0.8218
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9689  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6974  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4511
   Biowin6 (MITI Non-Linear Model):   0.5782
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5631
 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):  2.67E+003 Pa (20 mm Hg)
  Log Koa (Koawin est  ): 3.149
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12E-009 
       Octanol/air (Koa) model:  3.46E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.06E-008 
       Mackay model           :  9E-008 
       Octanol/air (Koa) model:  2.77E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.8792 E-12 cm3/molecule-sec
      Half-Life =     0.233 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.798 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.53E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  130.8
      Log Koc:  2.117 

 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 = 1.354 (BCF = 22.58)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  0.00996 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.102  hours
    Half-Life from Model Lake :      97.62  hours   (4.067 days)

 Removal In Wastewater Treatment:
    Total removal:              79.83  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:               78.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.78            4.73         1000       
   Water     59.8            360          1000       
   Soil      34.8            720          1000       
   Sediment  0.553           3.24e+003    0          
     Persistence Time: 104 hr


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