ChemSpider 2D Image | Dimethylbutadiene | C6H10

Dimethylbutadiene

  • Molecular FormulaC6H10
  • Average mass82.144 Da
  • Monoisotopic mass82.078247 Da
  • ChemSpider ID10124

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1,3-Butadiene, 2,3-dimethyl- [ACD/Index Name]
2,3-Dimethyl-1,3-butadien [German] [ACD/IUPAC Name]
2,3-Dimethyl-1,3-butadiene [ACD/IUPAC Name]
2,3-Diméthyl-1,3-butadiène [French] [ACD/IUPAC Name]
2,3-dimethylbuta-1,3-diene
2,3-Dimethyl-buta-1,3-diene
2,3-Dimethylbutadiene
208-172-0 [EINECS]
4-01-00-03218 [Beilstein]
513-81-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

61TUU25HCO [DBID]
UNII-61TUU25HCO [DBID]
145491_ALDRICH [DBID]
39718_FLUKA [DBID]
39720_FLUKA [DBID]
AI3-52312 [DBID]
BRN 1740214 [DBID]
CCRIS 1941 [DBID]
NSC 42725 [DBID]
NSC 8656 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      11/1/1965 12:00:00 AM Alfa Aesar L04207
      11-65 Alfa Aesar L04207
      3 Alfa Aesar L04207
      9-16-29-33-62 Alfa Aesar L04207
      Danger Alfa Aesar L04207
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar L04207
      H225-H304 Alfa Aesar L04207
      Nov-65 Alfa Aesar L04207
      P210-P280-P301+P310-P303+P361+P353-P405-P501a Alfa Aesar L04207
  • Gas Chromatography
    • Retention Index (Kovats):

      552 (estimated with error: 39) NIST Spectra mainlib_227631, replib_440, replib_62227
      616 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 100 m; Column type: Capillary; Start T: 130 C; CAS no: 513815; Active phase: SE-30; Data type: Kovats RI; Authors: Bredael, P., Retention indices of hydrocarbons on SE-30, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 5, 1982, 325-328., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 100 m; Column type: Capillary; Start T: 80 C; CAS no: 513815; Active phase: SE-30; Data type: Kovats RI; Authors: Bredael, P., Retention indices of hydrocarbons on SE-30, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 5, 1982, 325-328.) NIST Spectra nist ri
      612 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2 m; Column type: Packed; Start T: 70 C; CAS no: 513815; Active phase: Squalane; Carrier gas: He; Substrate: Risorb (0.2-0.3 mm); Data type: Kovats RI; Authors: Safina, L.R.; Poznyak, T.I.; Lisitsyn, D.M.; Kiseleva, E.V.; Kovalev, G.I., Selective gas-chromatographic determination of trace unsaturated and aromatic-hydrocarbons in complex-mixtures, J. Appl. Chem. USSR (Engl. Transl.), 44(5), 1989, 749-754.) NIST Spectra nist ri
      598.1 (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: 513815; Active phase: Squalane; Data type: Kovats RI; Authors: Bajus, M.; Vesely, V.; Leclercq, P.A.; Rijks, J.A., Steam cracking of hydrocarbons. 2. Pyrolysis of methylcyclohexane, Ind. Eng. Chem. Prod. Res. Dev., 18(2), 1979, 135-142.) NIST Spectra nist ri
      598.3 (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: 513815; Active phase: Squalane; Data type: Kovats RI; Authors: Bajus, M.; Vesely, V.; Leclercq, P.A.; Rijks, J.A., Steam cracking of hydrocarbons. 2. Pyrolysis of methylcyclohexane, Ind. Eng. Chem. Prod. Res. Dev., 18(2), 1979, 135-142.) NIST Spectra nist ri
      610 (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: 513815; 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
      611 (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: 513815; 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
      613 (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: 513815; 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: 86 C; CAS no: 513815; 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
    • Retention Index (Normal Alkane):

      607 (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: 1 K/min; Start T: 30 C; End T: 100 C; Start time: 6 min; CAS no: 513815; Active phase: OV-101; Carrier gas: Helium; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Orav, A.; Kailas, T.; Muurisepp, M.; Kann, J., Composition of the oil from waste tires. 1. Fraction boiling at yp to 160 0C, Proc. Estonian Acad. Sci. Chem., 48(1), 1999, 30-39.) NIST Spectra nist ri
      611 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; CAS no: 513815; Active phase: OV-101; Carrier gas: He; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Application of Methods of Molecular Dynamics in Chromato-Spectral Identification of ISomeric Products of Organic reactions (in Russian), Zh. Org. Khim., 34(10), 1998, 1463-1470, In original 1463-1470., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.26 mm; Column length: 54 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 230 C; CAS no: 513815; Active phase: OV-101; Carrier gas: He; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Kulikova, S.N., GC-MS Analysis of Products of Reactions of Unsaturated Compounds with Dimethyl Disulfide for Determination of Position of Double Bonds C=C, Vestnik St. Petersburg University. Ser. phys-khim., , 1993, 59-69, In original 59-69.) NIST Spectra nist ri
      612 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 70 C; CAS no: 513815; Active phase: Squalane; Data type: Normal alkane RI; Authors: Schomburg, G., Gaschromatographische Retentionsdaten und Struktur Chemischer Verbindungen. II. Methylverzweigungen und Doppelbindungen in Offenkettigen Kohlenwasserstoffen, J. Chromatogr., 23, 1966, 1-17., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; CAS no: 513815; Active phase: OV-101; Carrier gas: He; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Application of Methods of Molecular Dynamics in Chromato-Spectral Identification of ISomeric Products of Organic reactions (in Russian), Zh. Org. Khim., 34(10), 1998, 1463-1470, In original 1463-1470., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.26 mm; Column length: 52 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 220 C; CAS no: 513815; Active phase: OV-101; Carrier gas: N2; Data type: Normal alkane RI; Authors: Chupalov, A.A.; Zenkevich, I.G., Chromatographic Characterization of Structural Transformations of Organic Compounds in Diels-Alder Reaction. Aliphatic Dienes and Dienophyls, Zh. Org. Khim., 32(6), 1996, 675-684, In original 675-684.) NIST Spectra nist ri
      582 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 40 m; Column type: Capillary; Start T: 50 C; CAS no: 513815; Active phase: SE-54; Carrier gas: N2; Data type: Normal alkane RI; Authors: Xieyun, H.; Maoqi, C.; Shiyan, Y., Gas Chromatographic analysis during the process of heptaldehyde production using 1-hexene, Chin. J. Chromatogr., 14(4), 1996, 291-293.) NIST Spectra nist ri
      757 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 200 C; End time: 40 min; CAS no: 513815; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Horiuchi, M.; Umano, K.; Shibamoto, T., Analysis of volatile compounds formed from fish oil heated with cysteine and trimethylamine oxide, J. Agric. Food Chem., 46(12), 1998, 5232-5237.) NIST Spectra nist ri
    • Retention Index (Linear):

      612 (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: 513815; 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: 68.8±0.0 °C at 760 mmHg
Vapour Pressure: 149.5±0.0 mmHg at 25°C
Enthalpy of Vaporization: 29.8±0.8 kJ/mol
Flash Point: -22.2±0.0 °C
Index of Refraction: 1.408
Molar Refractivity: 29.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.96
ACD/LogD (pH 5.5): 2.71
ACD/BCF (pH 5.5): 67.77
ACD/KOC (pH 5.5): 711.66
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 67.77
ACD/KOC (pH 7.4): 711.66
Polar Surface Area: 0 Å2
Polarizability: 11.5±0.5 10-24cm3
Surface Tension: 17.8±3.0 dyne/cm
Molar Volume: 117.4±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) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  53.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -114.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  150  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -76 deg C
    BP  (exp database):  68.8 deg C
    VP  (exp database):  1.52E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  80.28
       log Kow used: 3.13 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  326 mg/L (25 deg C)
        Exper. Ref:  HINE,J & MOOKERJEE,PK (1975)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  682.81 mg/L
    Wat Sol (Exper. database match) =  326.00
       Exper. Ref:  HINE,J & MOOKERJEE,PK (1975)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-001  atm-m3/mole
   Group Method:   5.35E-002  atm-m3/mole
   Exper Database: 5.04E-02  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.020E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  0.314  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.816
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7084
   Biowin2 (Non-Linear Model)     :   0.8632
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0176  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7292  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4933
   Biowin6 (MITI Non-Linear Model):   0.5762
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3828
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.2694
     BioHC Half-Life (days)     :   1.8597

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.03E+004 Pa (152 mm Hg)
  Log Koa (Koawin est  ): 2.816
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.48E-010 
       Octanol/air (Koa) model:  1.61E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.35E-009 
       Mackay model           :  1.18E-008 
       Octanol/air (Koa) model:  1.29E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.2720 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.902 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    18.000000 E-17 cm3/molecule-sec
      Half-Life =     0.064 Days (at 7E11 mol/cm3)
      Half-Life =      1.528 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 8.59E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  106.8
      Log Koc:  2.029 

 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 = 1.708 (BCF = 51.08)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  0.0504 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:     0.9354  hours   (56.12 min)
    Half-Life from Model Lake :       86.2  hours   (3.592 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              95.23  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     3.45  percent
    Total to Air:               91.75  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.18            0.885        1000       
   Water     72.3            360          1000       
   Soil      25              720          1000       
   Sediment  1.55            3.24e+003    0          
     Persistence Time: 85.2 hr




                    

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