ChemSpider 2D Image | Tert-Butylthiol | C4H10S

Tert-Butylthiol

  • Molecular FormulaC4H10S
  • Average mass90.187 Da
  • Monoisotopic mass90.050323 Da
  • ChemSpider ID6147

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1,1-Dimethylethanethiol
200-890-2 [EINECS]
2-Methyl-2-propanethiol [ACD/IUPAC Name]
2-Méthyl-2-propanethiol [French] [ACD/IUPAC Name]
2-Methyl-2-propanthiol [German] [ACD/IUPAC Name]
2-Methylpropane-2-thiol
2-Propanethiol, 2-methyl- [ACD/Index Name]
75-66-1 [RN]
propane-2-thiol, 2-methyl-
t-Butyl mercaptan
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

109207_ALDRICH [DBID]
20230_FLUKA [DBID]
519499_ALDRICH [DBID]
BRN 0505947 [DBID]
HSDB 1611 [DBID]
NSC229569 [DBID]
NSC229612 [DBID]
NSC3903 [DBID]
NSC61733 [DBID]
ZINC04706566 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      liquid with an exceedingly unpleasant smell Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Flammable - note low flashpoint. Incompatible withstrong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 4729 mg kg-1, IPN-RAT LD50 590 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Danger Biosynth W-109267
      GHS02; GHS05 Biosynth W-109267
      H225; H318 Biosynth W-109267
      P210; P280; P305+P351+P338 Biosynth W-109267
      Safety glasses, gloves, good ventilation. Do not use in the open lab. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      638 (estimated with error: 46) NIST Spectra mainlib_231054, replib_19558, replib_118706
      602 (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: 75661; 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: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 75661; Active phase: Apiezon M; Data type: Kovats RI; Authors: Zhu, X.H.; Wang, W.; Schramm, K.-W.; Niu, W., Prediction of the Kova ts Retention Indices of Thiols by Use of Quantum Chemical and Physicochemical Descriptors, Chromatographia, 65, 2007, 719-724.) NIST Spectra nist ri
      599.2 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 60 C; CAS no: 75661; Active phase: DB-5; Phase thickness: 0.1 um; Data type: Kovats RI; Authors: Miller, K.E.; Bruno, T.J., Isothermal Kovats retention indices of sulfur compounds on a poly(5% diphenyl-95% dimethylsiloxane) stationary phase, J. Chromatogr. A, 1007, 2003, 117-125.) NIST Spectra nist ri
      602.5 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 80 C; CAS no: 75661; Active phase: DB-5; Phase thickness: 0.1 um; Data type: Kovats RI; Authors: Miller, K.E.; Bruno, T.J., Isothermal Kovats retention indices of sulfur compounds on a poly(5% diphenyl-95% dimethylsiloxane) stationary phase, J. Chromatogr. A, 1007, 2003, 117-125.) NIST Spectra nist ri
      605.5 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 100 C; CAS no: 75661; Active phase: DB-5; Phase thickness: 0.1 um; Data type: Kovats RI; Authors: Miller, K.E.; Bruno, T.J., Isothermal Kovats retention indices of sulfur compounds on a poly(5% diphenyl-95% dimethylsiloxane) stationary phase, J. Chromatogr. A, 1007, 2003, 117-125.) NIST Spectra nist ri
      617 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 120 C; CAS no: 75661; Active phase: DB-5; Phase thickness: 0.1 um; Data type: Kovats RI; Authors: Miller, K.E.; Bruno, T.J., Isothermal Kovats retention indices of sulfur compounds on a poly(5% diphenyl-95% dimethylsiloxane) stationary phase, J. Chromatogr. A, 1007, 2003, 117-125.) NIST Spectra nist ri
      586 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.1 m; Column type: Packed; Start T: 60 C; CAS no: 75661; Active phase: Apiezon M; Substrate: Chromosorb WAW; Data type: Kovats RI; Authors: Mikhailova, T.V.; Gren, A.I.; Vysotskaja, L.E.; Misharina, T.A.; Vitt, S.V.; Golovnya, R.V., Identification of sulphur-organic compounds obtained by thermal treatment of the meat broths in the presence of alkyl-mercaptopropanol, Nahrung, 29(7), 1985, 671-680.) NIST Spectra nist ri
      574 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2 m; Column type: Packed; Start T: 60 C; CAS no: 75661; Active phase: Squalane; Substrate: Chromosorb W DMCS; Data type: Kovats RI; Authors: Zygmunt, B.; Staszewski, R., Retention index and gas chromatographic-mass spectrometric identification of thiols in liquified gas, Chem. Anal. (Warsaw), 26, 1981, 109-113.) NIST Spectra nist ri
      577 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2 m; Column type: Packed; Start T: 80 C; CAS no: 75661; Active phase: Squalane; Substrate: Chromosorb W DMCS; Data type: Kovats RI; Authors: Zygmunt, B.; Staszewski, R., Retention index and gas chromatographic-mass spectrometric identification of thiols in liquified gas, Chem. Anal. (Warsaw), 26, 1981, 109-113.) NIST Spectra nist ri
      603 (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: 75661; Active phase: Apiezon M; Carrier gas: N2; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Golovnya, R.V.; Garbuzov, V.G., Effect of heteroatom in aliphatic sulfur- and oxygen-containing compounds on the values of the retention indices in gas chromatography, Izv. Akad. Nauk SSSR Ser. Khim., 7, 1974, 1519-1521, In original 1599-1601.) NIST Spectra nist ri
      779 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 75661; Active phase: PEG-20M; Data type: Kovats RI; Authors: Zhu, X.H.; Wang, W.; Schramm, K.-W.; Niu, W., Prediction of the Kova ts Retention Indices of Thiols by Use of Quantum Chemical and Physicochemical Descriptors, Chromatographia, 65, 2007, 719-724.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      584 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; End T: 170 C; CAS no: 75661; Active phase: PONA; Carrier gas: N2; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Yang, Y.; Wang, Z.; Zong, B.; Yang, H., Determination of sulfur compounds in fluid catalytic cracking gasoline by gas chromatography with a sulfur chemiluminiscence detector, Chin. J. Chromatogr., 22(3), 2004, 216-219.) NIST Spectra nist ri
      594 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 150 C; CAS no: 75661; Active phase: PONA; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Yang, Y.-T.; Wang, Z.; Han. J.-H.; Tian, H.-P.; Yang, H.-Y., Determination of sulfur compounds in gasoline fraction of microreactor products by gas chromatography - Atomic emission detector, Petrochemical Technology (Shiyou Huagong), 32(11), 2003, 995-998.) NIST Spectra nist ri
      595 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; CAS no: 75661; Active phase: PONA; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Yang, Y.-T.; Wang, Z.; Han. J.-H.; Tian, H.-P.; Yang, H.-Y., Determination of sulfur compounds in gasoline fraction of microreactor products by gas chromatography - Atomic emission detector, Petrochemical Technology (Shiyou Huagong), 32(11), 2003, 995-998.) NIST Spectra nist ri
      587 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 75661; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G., The Principle of Structural Analogy in the Calculation of Gas Chromatographic Retention Indices using Physico-Chemical Constants of Organic Compounds, Zh. Anal. Khim. (Rus.), 53(1), 1998, 43-49, In original 43-49.) NIST Spectra nist ri
      589 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 75661; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Kuznetsova, L.M., Logic Criteria on Prediction of Gas Chromatographic Retention Indices from Physico-Chemical Properties of Organic Compounds, Dokl. Akad. Nauk SSSR, 315(4), 1990, 881-885, In original 881-885.) NIST Spectra nist ri
      600 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column length: 3.5 m; Column type: Packed; Heat rate: 8 K/min; Start T: 220 C; CAS no: 75661; Active phase: Porapack Q; Carrier gas: Helium; Substrate: Porapak Q; Data type: Normal alkane RI; Authors: Guevas A.P.; Tellez, J.V.G., Determination de mercaptanos de C2 a C4 an muestras gaseosas de hydrocarburos de C4 a C5 por chromatographia en fase vapor, Revista de Instituto Mexicano di Petroleo, 9(1), 1977, 85-88.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 67.0±8.0 °C at 760 mmHg
Vapour Pressure: 160.1±0.1 mmHg at 25°C
Enthalpy of Vaporization: 28.5±0.0 kJ/mol
Flash Point: -24.4±0.0 °C
Index of Refraction: 1.437
Molar Refractivity: 28.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.95
ACD/LogD (pH 5.5): 2.27
ACD/BCF (pH 5.5): 31.36
ACD/KOC (pH 5.5): 409.95
ACD/LogD (pH 7.4): 2.27
ACD/BCF (pH 7.4): 31.36
ACD/KOC (pH 7.4): 409.91
Polar Surface Area: 39 Å2
Polarizability: 11.3±0.5 10-24cm3
Surface Tension: 23.1±3.0 dyne/cm
Molar Volume: 108.7±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) =  2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  83.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -82.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  168  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -0.5 deg C
    BP  (exp database):  64 deg C
    VP  (exp database):  1.81E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1855
       log Kow used: 2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1888 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.11E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.075E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (KowWin est)
  Log Kaw used:  -0.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.742
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5207
   Biowin2 (Non-Linear Model)     :   0.5012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7878  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5642  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5127
   Biowin6 (MITI Non-Linear Model):   0.5937
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2631
 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):  2.41E+004 Pa (181 mm Hg)
  Log Koa (Koawin est  ): 2.742
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E-010 
       Octanol/air (Koa) model:  1.36E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.49E-009 
       Mackay model           :  9.94E-009 
       Octanol/air (Koa) model:  1.08E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.0018 E-12 cm3/molecule-sec
      Half-Life =     0.324 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.889 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.22E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  48.64
      Log Koc:  1.687 

 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 = 0.947 (BCF = 8.842)
       log Kow used: 2.14 (estimated)

 Volatilization from Water:
    Henry LC:  0.00611 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.06  hours
    Half-Life from Model Lake :      91.19  hours   (3.8 days)

 Removal In Wastewater Treatment:
    Total removal:              70.90  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     1.08  percent
    Total to Air:               69.78  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.63            7.75         1000       
   Water     68.2            360          1000       
   Soil      22.9            720          1000       
   Sediment  0.283           3.24e+003    0          
     Persistence Time: 92.6 hr




                    

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