ChemSpider 2D Image | 3,3-Dimethylbutan-2-ol | C6H14O

3,3-Dimethylbutan-2-ol

  • Molecular FormulaC6H14O
  • Average mass102.175 Da
  • Monoisotopic mass102.104462 Da
  • ChemSpider ID9650

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

3,3-Dimethylbutan-2-ol [Wiki]
207-347-9 [EINECS]
2-Butanol, 3,3-dimethyl- [ACD/Index Name]
2-Butanol, 3,3-dimethyl-, (±)-
3,3-Dimethyl-2-butanol [German] [ACD/IUPAC Name]
3,3-DIMETHYL-2-BUTANOL [ACD/IUPAC Name]
3,3-Diméthyl-2-butanol [French] [ACD/IUPAC Name]
3,3-Dimethylbutane-2-ol
4-01-00-01727 [Beilstein]
Pinacoline alcohol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

136824_ALDRICH [DBID]
BRN 1718948 [DBID]
MFCD00004522 [DBID]
NSC 939 [DBID]
NSC939 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      10-36/37/38 Alfa Aesar 43725
      3 Alfa Aesar 43725
      7-26-33-37-43-60 Alfa Aesar 43725
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar 43725
      H226-H315-H319-H335 Alfa Aesar 43725
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar 43725
      Warning Alfa Aesar 43725
  • Gas Chromatography
    • Retention Index (Kovats):

      695 (estimated with error: 41) NIST Spectra mainlib_1163, replib_289533, replib_230743, replib_19886, replib_163314
      721 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Capillary; Start T: 120 C; CAS no: 464073; Active phase: Methyl Silicone; Carrier gas: H2; Phase thickness: 2.65 um; Data type: Kovats RI; Authors: Huber, J.F.K.; Kenndler, E.; Reich, G.; Hack, W.; Wolf, J., Optimal Selection of Gas Chromatographic Columns for the Analytical Control of Chemical Warfare Agents by Application of Information Theory to Retention Data, Anal. Chem., 65(20), 1993, 2903-2906.) NIST Spectra nist ri
      722 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Capillary; Start T: 100 C; CAS no: 464073; Active phase: Methyl Silicone; Carrier gas: H2; Phase thickness: 2.65 um; Data type: Kovats RI; Authors: Huber, J.F.K.; Kenndler, E.; Reich, G.; Hack, W.; Wolf, J., Optimal Selection of Gas Chromatographic Columns for the Analytical Control of Chemical Warfare Agents by Application of Information Theory to Retention Data, Anal. Chem., 65(20), 1993, 2903-2906.) NIST Spectra nist ri
      723 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Capillary; Start T: 80 C; CAS no: 464073; Active phase: Methyl Silicone; Carrier gas: H2; Phase thickness: 2.65 um; Data type: Kovats RI; Authors: Huber, J.F.K.; Kenndler, E.; Reich, G.; Hack, W.; Wolf, J., Optimal Selection of Gas Chromatographic Columns for the Analytical Control of Chemical Warfare Agents by Application of Information Theory to Retention Data, Anal. Chem., 65(20), 1993, 2903-2906.) NIST Spectra nist ri
      722.3 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.27 mm; Column length: 100 m; Column type: Capillary; Start T: 80 C; CAS no: 464073; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Boneva, S., Gas Chromatographic Retention Indices for C6 Alkanols on OV-101 and Carbowax 20M Capillary Columns, Chromatographia, 23(1), 1987, 50-52.) NIST Spectra nist ri
      723.4 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.27 mm; Column length: 100 m; Column type: Capillary; Start T: 90 C; CAS no: 464073; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Boneva, S., Gas Chromatographic Retention Indices for C6 Alkanols on OV-101 and Carbowax 20M Capillary Columns, Chromatographia, 23(1), 1987, 50-52.) NIST Spectra nist ri
      717 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 464073; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      728 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 464073; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      1109.1 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 10 m; Column type: Capillary; Start T: 130 C; CAS no: 464073; Active phase: PEG-20M; Phase thickness: 1.33 um; Data type: Kovats RI; Authors: Huber, J.F.K.; Kenndler, E.; Reich, G.; Hack, W.; Wolf, J., Optimal Selection of Gas Chromatographic Columns for the Analytical Control of Chemical Warfare Agents by Application of Information Theory to Retention Data, Anal. Chem., 65(20), 1993, 2903-2906.) NIST Spectra nist ri
      1114 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.23 mm; Column length: 50 m; Column type: Capillary; Start T: 90 C; CAS no: 464073; Active phase: Carbowax 20M; Carrier gas: N2; Data type: Kovats RI; Authors: Boneva, S., Gas Chromatographic Retention Indices for C6 Alkanols on OV-101 and Carbowax 20M Capillary Columns, Chromatographia, 23(1), 1987, 50-52., Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 10 m; Column type: Capillary; Start T: 110 C; CAS no: 464073; Active phase: PEG-20M; Phase thickness: 1.33 um; Data type: Kovats RI; Authors: Huber, J.F.K.; Kenndler, E.; Reich, G.; Hack, W.; Wolf, J., Optimal Selection of Gas Chromatographic Columns for the Analytical Control of Chemical Warfare Agents by Application of Information Theory to Retention Data, Anal. Chem., 65(20), 1993, 2903-2906.) NIST Spectra nist ri
      1118 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 10 m; Column type: Capillary; Start T: 90 C; CAS no: 464073; Active phase: PEG-20M; Phase thickness: 1.33 um; Data type: Kovats RI; Authors: Huber, J.F.K.; Kenndler, E.; Reich, G.; Hack, W.; Wolf, J., Optimal Selection of Gas Chromatographic Columns for the Analytical Control of Chemical Warfare Agents by Application of Information Theory to Retention Data, Anal. Chem., 65(20), 1993, 2903-2906.) NIST Spectra nist ri
      1112 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.23 mm; Column length: 50 m; Column type: Capillary; Start T: 80 C; CAS no: 464073; Active phase: Carbowax 20M; Carrier gas: N2; Data type: Kovats RI; Authors: Boneva, S., Gas Chromatographic Retention Indices for C6 Alkanols on OV-101 and Carbowax 20M Capillary Columns, Chromatographia, 23(1), 1987, 50-52.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      714.9 (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: 4 K/min; Start T: 100 C; End T: 260 C; CAS no: 464073; Active phase: RTX-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri
      712 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 464073; 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
    • Retention Index (Linear):

      740.6 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 464073; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) 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: 117.8±8.0 °C at 760 mmHg
Vapour Pressure: 8.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.5±6.0 kJ/mol
Flash Point: 28.9±0.0 °C
Index of Refraction: 1.413
Molar Refractivity: 31.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.39
ACD/LogD (pH 5.5): 1.36
ACD/BCF (pH 5.5): 6.41
ACD/KOC (pH 5.5): 131.52
ACD/LogD (pH 7.4): 1.36
ACD/BCF (pH 7.4): 6.41
ACD/KOC (pH 7.4): 131.52
Polar Surface Area: 20 Å2
Polarizability: 12.4±0.5 10-24cm3
Surface Tension: 24.8±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) =  1.64
    Log Kow (Exper. database match) =  1.48
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  115.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -56.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.84  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  5.6 deg C
    BP  (exp database):  120.4 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.03e+004
       log Kow used: 1.48 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.43e+004 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
     Water Sol (Exper. database match) =  2.43e+004 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29435 mg/L
    Wat Sol (Exper. database match) =  24300.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
    Wat Sol (Exper. database match) =  24300.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-005  atm-m3/mole
   Group Method:   3.88E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.530E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (exp database)
  Log Kaw used:  -3.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.623
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6737
   Biowin2 (Non-Linear Model)     :   0.7216
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9212  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6763  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5879
   Biowin6 (MITI Non-Linear Model):   0.7225
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1505
 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):  839 Pa (6.29 mm Hg)
  Log Koa (Koawin est  ): 4.623
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.58E-009 
       Octanol/air (Koa) model:  1.03E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.29E-007 
       Mackay model           :  2.86E-007 
       Octanol/air (Koa) model:  8.24E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.1608 E-12 cm3/molecule-sec
      Half-Life =     1.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.011 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.08E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.67
      Log Koc:  0.669 

 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 = 0.440 (BCF = 2.752)
       log Kow used: 1.48 (expkow database)

 Volatilization from Water:
    Henry LC:  1.76E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      34.66  hours   (1.444 days)
    Half-Life from Model Lake :      462.8  hours   (19.29 days)

 Removal In Wastewater Treatment:
    Total removal:               2.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  percent
    Total to Air:                0.97  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.13            28           1000       
   Water     38.2            360          1000       
   Soil      58.6            720          1000       
   Sediment  0.0899          3.24e+003    0          
     Persistence Time: 361 hr




                    

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