ChemSpider 2D Image | 1,1-dimethylallene | C5H8

1,1-dimethylallene

  • Molecular FormulaC5H8
  • Average mass68.117 Da
  • Monoisotopic mass68.062599 Da
  • ChemSpider ID11222

More details:






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

1,1-dimethylallene
1,2-Butadiene, 3-methyl- [ACD/Index Name]
209-926-1 [EINECS]
2-Methyl-2,3-butadiene
3-Methyl-1,2-butadien [German] [ACD/IUPAC Name]
3-METHYL-1,2-BUTADIENE [ACD/IUPAC Name]
3-Méthyl-1,2-butadiène [French] [ACD/IUPAC Name]
3-Methylbuta-1,2-diene
598-25-4 [RN]
MFCD00008896 [MDL number]
More...

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

110930_ALDRICH [DBID]
65960_FLUKA [DBID]
NSC 74117 [DBID]
NSC74117 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      11-36/37/38-65 Alfa Aesar L10159
      26-37 Alfa Aesar L10159
      3 Alfa Aesar L10159
      Danger Alfa Aesar L10159
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar L10159
      FLAMMABLE / IRRITANT Alfa Aesar L10159
      H225-H304-H315-H319-H335 Alfa Aesar L10159
      P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar L10159
  • Gas Chromatography
    • Retention Index (Kovats):

      535.5 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.2 mm; Column length: 100 m; Column type: Capillary; Description: 5C(10min)=>5C/min=>50C(48min)=>1.5C/min=>195C(91min); CAS no: 598254; Active phase: Petrocol DH-100; Carrier gas: He; Data type: Kovats RI; Authors: Haagen-Smit Laboratory, Procedure for the detailed hydrocarbon analysis of gasolines by single column high efficiency (capillary) column gas chromatography, SOP NO. MLD 118, Revision No. 1.1, California Environmental Protection Agency, Air Resources Board, El Monte, California, 1997, 22.) NIST Spectra nist ri
      512 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 27 C; CAS no: 598254; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Start T: 27 C; CAS no: 598254; Active phase: OV-1; Carrier gas: He; Phase thickness: 0.50 um; Data type: Kovats RI; Authors: Heberger, K., Identification of C5H8 Isomers Through Reactions of Singlet Methylene, CH2(a1A1), with Unsaturated Hydrocarbons Using Capillary Gas Chromatography - Mass Spectrometry, Analyst, 115, 1990, 725-729.) NIST Spectra nist ri
      532 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Start T: 30 C; CAS no: 598254; Active phase: OV-1; Carrier gas: He; Phase thickness: 0.50 um; Data type: Kovats RI; Authors: Heberger, K., Identification of C5H8 Isomers Through Reactions of Singlet Methylene, CH2(a1A1), with Unsaturated Hydrocarbons Using Capillary Gas Chromatography - Mass Spectrometry, Analyst, 115, 1990, 725-729.) NIST Spectra nist ri
      531 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 26 ft; Column type: Packed; Start T: 70 C; CAS no: 598254; Active phase: SE-30; Substrate: Diatoport S; Data type: Kovats RI; Authors: Widmer, H., Gas chromatographic identification of hydrocarbons using retention indices, J. Gas Chromatogr., , 1967, 506-510.) NIST Spectra nist ri
      510 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 50 C; CAS no: 598254; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Rijks, J.A.; Cramers, C.A., High precision capillary gas chromatography of hydrocarbons, Chromatographia, 7(3), 1974, 99-106., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 70 C; CAS no: 598254; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Rijks, J.A.; Cramers, C.A., High precision capillary gas chromatography of hydrocarbons, Chromatographia, 7(3), 1974, 99-106., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 86 C; CAS no: 598254; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri
      511 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 49 C; CAS no: 598254; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 67 C; CAS no: 598254; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri
      513 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 10 m; Column type: Packed; Start T: 26 C; CAS no: 598254; Active phase: Squalane; Data type: Kovats RI; Authors: Zulaica, J.; Guiochon, G., Analyse des hauts polymeres par chromatographie en phase gazeuse de leurs produits de pyrolyse. II. Application a quelques hydrocarbures macromoleculaires purs, Bull. Soc. Chim. Fr., 4, 1966, 1351-1363.) NIST Spectra nist ri
      612 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 26 ft; Column type: Packed; Start T: 70 C; CAS no: 598254; Active phase: Carbowax 20M; Substrate: Diatoport P; Data type: Kovats RI; Authors: Widmer, H., Gas chromatographic identification of hydrocarbons using retention indices, J. Gas Chromatogr., , 1967, 506-510.) NIST Spectra nist ri
      634 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 26 ft; Column type: Packed; Start T: 130 C; CAS no: 598254; Active phase: Carbowax 20M; Substrate: Diatoport P; Data type: Kovats RI; Authors: Widmer, H., Gas chromatographic identification of hydrocarbons using retention indices, J. Gas Chromatogr., , 1967, 506-510.) NIST Spectra nist ri
    • Retention Index (Linear):

      524 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 30 C; End T: 220 C; CAS no: 598254; Active phase: Petrocol DH; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: White, C.M.; Hackett, J.; Anderson, R.R.; Kail, S.; Spock, P.S., Linear temperature programmed retention indices of gasoline range hydrocarbons and chlorinated hydrocarbons on cross-linked polydimethylsiloxane, J. Hi. Res. Chromatogr., 15, 1992, 105-120.) NIST Spectra nist ri

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

Density: 0.7±0.1 g/cm3
Boiling Point: 43.3±7.0 °C at 760 mmHg
Vapour Pressure: 391.1±0.0 mmHg at 25°C
Enthalpy of Vaporization: 27.6±0.8 kJ/mol
Flash Point: -12.2±0.0 °C
Index of Refraction: 1.389
Molar Refractivity: 24.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.53
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 36.27
ACD/KOC (pH 5.5): 454.91
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 36.27
ACD/KOC (pH 7.4): 454.91
Polar Surface Area: 0 Å2
Polarizability: 9.8±0.5 10-24cm3
Surface Tension: 7.8±3.0 dyne/cm
Molar Volume: 104.6±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  39.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -113.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  430  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -113.6 deg C
    BP  (exp database):  40.83 deg C
    VP  (exp database):  4.26E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  233.4
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1705.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.651E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  0.793  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.817
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7151
   Biowin2 (Non-Linear Model)     :   0.8851
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0486  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7495  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5227
   Biowin6 (MITI Non-Linear Model):   0.6581
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5299
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.2827
     BioHC Half-Life (days)     :   1.9174

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.68E+004 Pa (426 mm Hg)
  Log Koa (Koawin est  ): 1.817
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.28E-011 
       Octanol/air (Koa) model:  1.61E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.91E-009 
       Mackay model           :  4.23E-009 
       Octanol/air (Koa) model:  1.29E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.2720 E-12 cm3/molecule-sec
      Half-Life =     0.187 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.241 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.633750 E-17 cm3/molecule-sec
      Half-Life =     1.808 Days (at 7E11 mol/cm3)
      Half-Life =     43.399 Hrs
   Fraction sorbed to airborne particulates (phi): 3.07E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.49
      Log Koc:  1.455 

 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 = 1.309 (BCF = 20.37)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  0.152 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.8454  hours   (50.72 min)
    Half-Life from Model Lake :      78.43  hours   (3.268 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.34  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     1.23  percent
    Total to Air:               97.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.55            4.09         1000       
   Water     88.5            360          1000       
   Soil      4.26            720          1000       
   Sediment  0.738           3.24e+003    0          
     Persistence Time: 69.5 hr




                    

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