ChemSpider 2D Image | 3,3-Dimethylbutanal | C6H12O

3,3-Dimethylbutanal

  • Molecular FormulaC6H12O
  • Average mass100.159 Da
  • Monoisotopic mass100.088814 Da
  • ChemSpider ID68812

More details:






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

221-054-3 [EINECS]
2987-16-8 [RN]
3,3-Dimethylbutanal [ACD/IUPAC Name]
3,3-Dimethylbutanal [German] [ACD/IUPAC Name]
3,3-Diméthylbutanal [French] [ACD/IUPAC Name]
3,3-Dimethylbutyraldehyde
Butanal, 3,3-dimethyl- [ACD/Index Name]
tert-Butylacetaldehyde
"3,3-DIMETHYLBUTANAL"|"3,3-DIMETHYLBUTANAL"
'2987-16-8
More...

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

CAM6HD7JKI [DBID]
MFCD00042807 [DBID]
359904_ALDRICH [DBID]
39855_FLUKA [DBID]
CCRIS 4693 [DBID]
UNII:CAM6HD7JKI [DBID]
UNII-CAM6HD7JKI [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless Liqiud Novochemy [NC-03601]
      Colorless Liquid Novochemy [NC-03601]
    • Safety:

      11-36/37/38 Alfa Aesar H55522
      20/21/36/37/39 Novochemy [NC-03601]
      3 Alfa Aesar H55522
      36/37/38 Novochemy [NC-03601]
      9-16-23-26-33-37-60 Alfa Aesar H55522
      Danger Alfa Aesar H55522
      Danger Biosynth Q-100380
      GHS02; GHS07 Biosynth Q-100380
      GHS02; GHS07; GHS09 Novochemy [NC-03601]
      H225; H315; H319; H335 Biosynth Q-100380
      H225-H315-H319-H335 Alfa Aesar H55522
      H332; H403 Novochemy [NC-03601]
      IRRITANT Matrix Scientific 075930
      P210; P261; P305+P351+P338 Biosynth Q-100380
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar H55522
      P305+P351+P338; P376; P270 Novochemy [NC-03601]
      R52/53 Novochemy [NC-03601]
      Warning Novochemy [NC-03601]
  • Gas Chromatography
    • Retention Index (Kovats):

      687.24 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Start T: 30 C; CAS no: 2987168; Active phase: HP-1; Phase thickness: 1.05 um; Data type: Kovats RI; Authors: Heberger, K.; Gorgenyi, M.; Kowalska, T., Temperature dependence of Kovats indices in gas chromatography revisited, J. Chromatogr. A, 973, 2002, 135-142.) NIST Spectra nist ri
      689.09 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Start T: 50 C; CAS no: 2987168; Active phase: HP-1; Phase thickness: 1.05 um; Data type: Kovats RI; Authors: Heberger, K.; Gorgenyi, M.; Kowalska, T., Temperature dependence of Kovats indices in gas chromatography revisited, J. Chromatogr. A, 973, 2002, 135-142.) NIST Spectra nist ri
      691.42 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Start T: 70 C; CAS no: 2987168; Active phase: HP-1; Phase thickness: 1.05 um; Data type: Kovats RI; Authors: Heberger, K.; Gorgenyi, M.; Kowalska, T., Temperature dependence of Kovats indices in gas chromatography revisited, J. Chromatogr. A, 973, 2002, 135-142.) NIST Spectra nist ri
      694.01 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Start T: 90 C; CAS no: 2987168; Active phase: HP-1; Phase thickness: 1.05 um; Data type: Kovats RI; Authors: Heberger, K.; Gorgenyi, M.; Kowalska, T., Temperature dependence of Kovats indices in gas chromatography revisited, J. Chromatogr. A, 973, 2002, 135-142.) NIST Spectra nist ri
      697.02 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Start T: 110 C; CAS no: 2987168; Active phase: HP-1; Phase thickness: 1.05 um; Data type: Kovats RI; Authors: Heberger, K.; Gorgenyi, M.; Kowalska, T., Temperature dependence of Kovats indices in gas chromatography revisited, J. Chromatogr. A, 973, 2002, 135-142.) NIST Spectra nist ri
      689 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Start T: 50 C; CAS no: 2987168; Active phase: HP-1; Carrier gas: N2; Phase thickness: 1.05 um; Data type: Kovats RI; Authors: Heberger, K.; Gorgenyi, M., Principal component analysis of Kovats indices for carbonyl compounds in capillary gas chromatography, J. Chromatogr., 845, 1999, 21-31.) NIST Spectra nist ri
      691 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Start T: 70 C; CAS no: 2987168; Active phase: HP-1; Carrier gas: N2; Phase thickness: 1.05 um; Data type: Kovats RI; Authors: Heberger, K.; Gorgenyi, M., Principal component analysis of Kovats indices for carbonyl compounds in capillary gas chromatography, J. Chromatogr., 845, 1999, 21-31.) NIST Spectra nist ri
      694 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Start T: 90 C; CAS no: 2987168; Active phase: HP-1; Carrier gas: N2; Phase thickness: 1.05 um; Data type: Kovats RI; Authors: Heberger, K.; Gorgenyi, M., Principal component analysis of Kovats indices for carbonyl compounds in capillary gas chromatography, J. Chromatogr., 845, 1999, 21-31.) NIST Spectra nist ri
      697 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Start T: 110 C; CAS no: 2987168; Active phase: HP-1; Carrier gas: N2; Phase thickness: 1.05 um; Data type: Kovats RI; Authors: Heberger, K.; Gorgenyi, M., Principal component analysis of Kovats indices for carbonyl compounds in capillary gas chromatography, J. Chromatogr., 845, 1999, 21-31.) NIST Spectra nist ri
      968.6 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Start T: 50 C; CAS no: 2987168; Active phase: HP-Innowax; Phase thickness: 0.5 um; Data type: Kovats RI; Authors: Heberger, K.; Gorgenyi, M., Principal component analysis of Kovats indices for carbonyl compounds in capillary gas chromatography, J. Chromatogr., 845, 1999, 21-31.) NIST Spectra nist ri
      974.8 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Start T: 70 C; CAS no: 2987168; Active phase: HP-Innowax; Phase thickness: 0.5 um; Data type: Kovats RI; Authors: Heberger, K.; Gorgenyi, M., Principal component analysis of Kovats indices for carbonyl compounds in capillary gas chromatography, J. Chromatogr., 845, 1999, 21-31.) NIST Spectra nist ri
      981.4 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Start T: 90 C; CAS no: 2987168; Active phase: HP-Innowax; Phase thickness: 0.5 um; Data type: Kovats RI; Authors: Heberger, K.; Gorgenyi, M., Principal component analysis of Kovats indices for carbonyl compounds in capillary gas chromatography, J. Chromatogr., 845, 1999, 21-31.) NIST Spectra nist ri
      988.3 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Start T: 110 C; CAS no: 2987168; Active phase: HP-Innowax; Phase thickness: 0.5 um; Data type: Kovats RI; Authors: Heberger, K.; Gorgenyi, M., Principal component analysis of Kovats indices for carbonyl compounds in capillary gas chromatography, J. Chromatogr., 845, 1999, 21-31.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      689 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 2987168; Active phase: HP-1; Data type: Normal alkane RI; Authors: Junkes, B.S.; Amboni, R.D.M.C.; Yunes, R.A.; Heinzen, V.E.F., Application of the semi-empirical topological index in quantitative structure-chromatographic retention relationship (QSRR) studies of aliphatic ketones and aldehydes on stationary phases of different polarity, J. Braz. Chem. Soc., 15(2), 2004, 183-189., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 2987168; Active phase: Polydimethyl siloxane; Data type: Normal alkane RI; Authors: Junkes, B.S.; Castanho, R.D.M.; Amboni, C.; Yunes, R.A.; Heinzen, V.E.F., Semiempirical Topological Index: A Novel Molecular Descriptor for Quantitative Structure-Retention Relationship Studies, Internet Electronic Journal of Molecular Design, 2(1), 2003, 33-49.) NIST Spectra nist ri
      969 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 2987168; Active phase: Innowax; Data type: Normal alkane RI; Authors: Junkes, B.S.; Amboni, R.D.M.C.; Yunes, R.A.; Heinzen, V.E.F., Application of the semi-empirical topological index in quantitative structure-chromatographic retention relationship (QSRR) studies of aliphatic ketones and aldehydes on stationary phases of different polarity, J. Braz. Chem. Soc., 15(2), 2004, 183-189.) 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: 110.7±9.0 °C at 760 mmHg
Vapour Pressure: 23.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.9±3.0 kJ/mol
Flash Point: 10.6±0.0 °C
Index of Refraction: 1.396
Molar Refractivity: 30.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.60
ACD/LogD (pH 5.5): 1.69
ACD/BCF (pH 5.5): 11.35
ACD/KOC (pH 5.5): 198.10
ACD/LogD (pH 7.4): 1.69
ACD/BCF (pH 7.4): 11.35
ACD/KOC (pH 7.4): 198.10
Polar Surface Area: 17 Å2
Polarizability: 11.9±0.5 10-24cm3
Surface Tension: 23.4±3.0 dyne/cm
Molar Volume: 124.9±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) =  1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  108.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -60.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  25.4  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4231
       log Kow used: 1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18968 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-004  atm-m3/mole
   Group Method:   2.87E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.912E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (KowWin est)
  Log Kaw used:  -2.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.754
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8006
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7880  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7464  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9438
   Biowin6 (MITI Non-Linear Model):   0.9632
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4117
 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):  3.19E+003 Pa (23.9 mm Hg)
  Log Koa (Koawin est  ): 3.754
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.41E-010 
       Octanol/air (Koa) model:  1.39E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.4E-008 
       Mackay model           :  7.53E-008 
       Octanol/air (Koa) model:  1.11E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.1234 E-12 cm3/molecule-sec
      Half-Life =     0.483 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.802 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.47E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.24
      Log Koc:  1.051 

 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 = 0.599 (BCF = 3.975)
       log Kow used: 1.69 (estimated)

 Volatilization from Water:
    Henry LC:  0.000287 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.063  hours
    Half-Life from Model Lake :      117.3  hours   (4.889 days)

 Removal In Wastewater Treatment:
    Total removal:              13.62  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:               11.78  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.23            11.6         1000       
   Water     40.7            360          1000       
   Soil      54.9            720          1000       
   Sediment  0.109           3.24e+003    0          
     Persistence Time: 214 hr




                    

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