ChemSpider 2D Image | 3-Mercapto-3-methylbutan-1-ol | C5H12OS

3-Mercapto-3-methylbutan-1-ol

  • Molecular FormulaC5H12OS
  • Average mass120.213 Da
  • Monoisotopic mass120.060883 Da
  • ChemSpider ID454169

More details:

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

1-Butanol, 3-mercapto-3-methyl- [ACD/Index Name]
34300-94-2 [RN]
3-Mercapto-3-methyl-1-butanol
3-Mercapto-3-methylbutan-1-ol [ACD/IUPAC Name]
3-Mercapto-3-methylbutanol
3-Methyl-3-sulfanyl-1-butanol [ACD/IUPAC Name]
3-Methyl-3-sulfanyl-1-butanol [German] [ACD/IUPAC Name]
3-Méthyl-3-sulfanyl-1-butanol [French] [ACD/IUPAC Name]
3-Methyl-3-sulfanylbutan-1-ol
162404-35-5 [RN]
More...

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

1RF3LN9685 [DBID]
3854 [DBID]
CCRIS 4693 [DBID]
UNII:1RF3LN9685 [DBID]
UNII-1RF3LN9685 [DBID]
W385409_ALDRICH [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      An alkanethiol that is butane substituted at position 1 by a hydroxy group and at position 3 by methyl and sulfanyl groups. A volatile organic compound found in coffee, passion fruit juice, beer and d omestic cat urine. ChEBI CHEBI:156142
  • Gas Chromatography

    • Retention Index (Kovats):

      980 (estimated with error: 89) NIST Spectra mainlib_292872

    • Retention Index (Normal Alkane):

      944 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 40C(4min) =>2C/min =>132C =>10C/min =>250C (15min); CAS no: 34300942; Active phase: CP Sil 5 CB; Phase thickness: 1.2 um; Data type: Normal alkane RI; Authors: Vermeulen, C.; Lejeune, I.; Tran, T.T.H.; Collin, S., Occurrence of polyfunctional thiols in fresh lager beers, J. Agric. Food Chem., 54, 2006, 5061-5068., Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 40C(4min)=>2C/min=>132C=>10C/min=>250C(45min); CAS no: 34300942; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 1.2 um; Data type: Normal alkane RI; Authors: Vermeulen, C.; Guyot-Declerck, C.; Collin, S., Combinatorial synthesis and sensorial properties of mercapto primary alcohols and analogues, J. Agric. Food Chem., 51, 2003, 3623-3628.) NIST Spectra nist ri
      1671 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Description: 40C(4min) =>2C/min =>132C =>10C/min =>250C (15min); CAS no: 34300942; Active phase: FFAP; Phase thickness: 0.3 um; Data type: Normal alkane RI; Authors: Vermeulen, C.; Lejeune, I.; Tran, T.T.H.; Collin, S., Occurrence of polyfunctional thiols in fresh lager beers, J. Agric. Food Chem., 54, 2006, 5061-5068., Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Description: 40C(4min)=>2C/min=>132C=>10C/min=>250C(15min); CAS no: 34300942; Active phase: FFAP; Phase thickness: 0.3 um; Data type: Normal alkane RI; Authors: Vermeulen, C.; Guyot-Declerck, C.; Collin, S., Combinatorial synthesis and sensorial properties of mercapto primary alcohols and analogues, J. Agric. Food Chem., 51, 2003, 3623-3628.) NIST Spectra nist ri

    • Retention Index (Linear):

      1009 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 45 C; End T: 250 C; End time: 20 min; Start time: 10 min; CAS no: 34300942; Active phase: BPX-5; Phase thickness: 1 um; Data type: Linear RI; Authors: Sarrazin E.; Shinkaruk S.; Bennetau B.; Frerot E.; Dubourdieu D., Odorous impact of volatile thiols on the aroma of young botrytized sweet wines: Identification and quantification of new sulfanyl alcohols, J. Agric. Food Chem., 55, 2007, 1437-1444.) NIST Spectra nist ri
      1677 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 45 C; End T: 230 C; End time: 20 min; Start time: 10 min; CAS no: 34300942; Active phase: BP-20; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Sarrazin E.; Shinkaruk S.; Bennetau B.; Frerot E.; Dubourdieu D., Odorous impact of volatile thiols on the aroma of young botrytized sweet wines: Identification and quantification of new sulfanyl alcohols, J. Agric. Food Chem., 55, 2007, 1437-1444.) NIST Spectra nist ri
      1658 (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: 40 C; End T: 240 C; End time: 25 min; Start time: 10 min; CAS no: 34300942; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Varming, C.; Petersen, M.A.; Poll, L., Comparison of isolation methods for the determination of important aroma compounds in black currant (Ribes nigrum L.) juice, using nasal impact frequency profiling, J. Agric. Food Chem., 52, 2004, 1647-1652.) 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: 190.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.8 mmHg at 25°C
Enthalpy of Vaporization: 49.6±6.0 kJ/mol
Flash Point: 68.8±22.6 °C
Index of Refraction: 1.476
Molar Refractivity: 34.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.93
ACD/LogD (pH 5.5): 1.25
ACD/BCF (pH 5.5): 5.26
ACD/KOC (pH 5.5): 114.27
ACD/LogD (pH 7.4): 1.25
ACD/BCF (pH 7.4): 5.26
ACD/KOC (pH 7.4): 114.23
Polar Surface Area: 59 Å2
Polarizability: 13.7±0.5 10-24cm3
Surface Tension: 33.3±3.0 dyne/cm
Molar Volume: 122.7±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) =  1.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  189.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -15.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.135  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.014e+004
       log Kow used: 1.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17753 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.97E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.106E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.16  (KowWin est)
  Log Kaw used:  -4.916  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.076
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6651
   Biowin2 (Non-Linear Model)     :   0.6674
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8814  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6503  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6829
   Biowin6 (MITI Non-Linear Model):   0.7952
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5275
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  16 Pa (0.12 mm Hg)
  Log Koa (Koawin est  ): 6.076
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.88E-007 
       Octanol/air (Koa) model:  2.92E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.77E-006 
       Mackay model           :  1.5E-005 
       Octanol/air (Koa) model:  2.34E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.4085 E-12 cm3/molecule-sec
      Half-Life =     0.278 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.342 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.09E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.391
      Log Koc:  0.732 

 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 = 0.197 (BCF = 1.573)
       log Kow used: 1.16 (estimated)

 Volatilization from Water:
    Henry LC:  2.97E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2162  hours   (90.1 days)
    Half-Life from Model Lake : 2.368E+004  hours   (986.8 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.761           6.68         1000       
   Water     41.4            360          1000       
   Soil      57.7            720          1000       
   Sediment  0.0862          3.24e+003    0          
     Persistence Time: 380 hr

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