ChemSpider 2D Image | Methyl 3,3-Dimethylacrylate | C6H10O2

Methyl 3,3-Dimethylacrylate

  • Molecular FormulaC6H10O2
  • Average mass114.142 Da
  • Monoisotopic mass114.068077 Da
  • ChemSpider ID12958

More details:

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

213-107-4 [EINECS]
2-Butenoic acid, 3-methyl-, methyl ester [ACD/Index Name]
3,3-Dimethyl acrylic acid methyl ester
3-Méthyl-2-buténoate de méthyle [French] [ACD/IUPAC Name]
924-50-5 [RN]
Crotonic acid, 3-methyl-, methyl ester
Methyl 3,3-Dimethylacrylate
Methyl 3-methyl-2-butenoate [ACD/IUPAC Name]
methyl 3-methylbut-2-enoate
Methyl-3-methyl-2-butenoat [German] [ACD/IUPAC Name]
More...

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

368571_ALDRICH [DBID]
38890_FLUKA [DBID]
ghl.PDMitscherleg0.193 [DBID]
ZINC00388580 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography

    • Retention Index (Kovats):

      770 (estimated with error: 47) NIST Spectra mainlib_192296, replib_154197, replib_332790, replib_41979, replib_279228
      831 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 924505; Active phase: SE-30; Carrier gas: He; Substrate: Celatom silanized (62-72 mesh); Data type: Kovats RI; Authors: Ashes, J.R.; Haken, J.K., Gas chromatography of homologous esters. IX. Structure-retention increments of unsaturated esters, J. Chromatogr., 111, 1975, 171-187.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      826.3 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; CAS no: 924505; Active phase: SE-30; Carrier gas: N2; Data type: Normal alkane RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. V. Gas chromatographic separation of methyl esters of some dihalogenated butanoic, 2-methylbutanoic and 3-methylbutanoic acids on Carbowax 20M and SE-30 glass capillary columns, J. Chromatogr., 244, 1982, 137-141.) NIST Spectra nist ri
      842 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 300 C; End time: 5 min; Start time: 5 min; CAS no: 924505; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Figueredo, G.; Cabassu, P.; Chalchat, J.-C.; Pasquier, B., Studies of Mediterranean oregano populations- V. Chemical composition of essential oils of oregano: Origanum syriacum L. var. bevanii (Holmes) Ietswaart, O. syriacum L. var. sinaicum (Boiss.) Ietswaart, and O. syriacum L. var. syriacum from Lebanon and Israel, Flavour Fragr. J., 20, 2005, 164-168., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 300 C; End time: 5 min; Start time: 5 min; CAS no: 924505; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Figueredo, G.; Cabassu, P.; Chalchat, J.-C.; Pasquier, B., Studies of Mediterranean oregano populations. VIII. Chemical composition of essential oils of oreganos of various origins, Flavour Fragr. J., 21, 2006, 134-139.) NIST Spectra nist ri
      1184 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 45 C; End T: 210 C; End time: 5 min; Start time: 5 min; CAS no: 924505; Active phase: HP-Innowax; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Wijaya, C.H.; Ulrich, D.; Lestari, R.; Schippel, K.; Ebert, G., Identification of potent odorants in different cultivars of snake fruit [Salacca zalacca (Gaert.) Voss] using gas chromatography-olfactometry, J. Agric. Food Chem., 53, 2005, 1637-1641.) NIST Spectra nist ri
      1180 (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: 40 C; End T: 190 C; Start time: 6 min; CAS no: 924505; Active phase: HP-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Sanz, C.; Maeztu, L.; Zapelena, M.J.; Bello, J.; Cid, C., Profiles of volatile compounds and sensory analysis of three blends of coffee: influence of different proportions of Arabica and Robusta and influence of roasting coffee with sugar, J. Sci. Food Agric., 82, 2002, 840-847.) NIST Spectra nist ri
      1148 (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: 40 C; End T: 230 C; End time: 10 min; Start time: 10 min; CAS no: 924505; Active phase: TC-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Suhardi, S.; Suzuki, M.; Yoshida, K.; Muto, T.; Fujita, A.; Watanbe, N., Changes in the volatile compounds and in the chemical and physical properties of snake fruit (Salacca edulis Reinw) Cv. Pondoh during maturation, J. Agric. Food Chem., 50, 2002, 7627-7633.) NIST Spectra nist ri

    • Retention Index (Linear):

      842.4 (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: 924505; 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
      833 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 100 C; End T: 250 C; CAS no: 924505; Active phase: SPB-5; Carrier gas: He; Phase thickness: 1.5 um; Data type: Linear RI; Authors: Rodriguez-Burruezo, A.; Kollmannsberger, H.; Prohens, J.; Nitz, S.; Nuez, F., Analysis of the volatile aroma constituents of parental and hybrid clones of pepino (Solanum muricatum), J. Agric. Food Chem., 52, 2004, 5663-5669.) NIST Spectra nist ri
      1155 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 65 C; End T: 250 C; End time: 60 min; Start time: 10 min; CAS no: 924505; Active phase: AT-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.; Almora, K.; Marbot, R., Volatile components of papaya (Carica papaya L., maradol variety) fruit, Flavour Fragr. J., 18, 2003, 492-496.) NIST Spectra nist ri
      1162 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40C(2min) =>40C/min =>60C (2min) =>6C/min =>180C =>10C/min =>240C (5min); CAS no: 924505; Active phase: DB-FFAP; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Munk, S.; Munch, P.; Stahnke, L.; Adler-Nissen., J.; Schieberle, P., Primary odorants of laundry soiled with sweat/sebum: influence of lipase on the odor profile, Journal of Surfactants and Detergents, 3(4), 2000, 505-515.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 136.5±0.0 °C at 760 mmHg
Vapour Pressure: 7.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 37.4±3.0 kJ/mol
Flash Point: 37.2±0.0 °C
Index of Refraction: 1.420
Molar Refractivity: 31.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.87
ACD/LogD (pH 5.5): 1.75
ACD/BCF (pH 5.5): 12.63
ACD/KOC (pH 5.5): 213.77
ACD/LogD (pH 7.4): 1.75
ACD/BCF (pH 7.4): 12.63
ACD/KOC (pH 7.4): 213.77
Polar Surface Area: 26 Å2
Polarizability: 12.5±0.5 10-24cm3
Surface Tension: 25.2±3.0 dyne/cm
Molar Volume: 124.5±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) =  1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  126.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -66.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.91  (Modified Grain method)
    MP  (exp database):  114 deg C
    BP  (exp database):  136.5 deg C
    Subcooled liquid VP: 6.87 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3813
       log Kow used: 1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15467 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.27E-004  atm-m3/mole
   Group Method:   6.74E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.585E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (KowWin est)
  Log Kaw used:  -2.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.722
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8674
   Biowin2 (Non-Linear Model)     :   0.9958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0871  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9120  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7237
   Biowin6 (MITI Non-Linear Model):   0.8536
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6957
 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):  916 Pa (6.87 mm Hg)
  Log Koa (Koawin est  ): 3.722
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.28E-009 
       Octanol/air (Koa) model:  1.29E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.18E-007 
       Mackay model           :  2.62E-007 
       Octanol/air (Koa) model:  1.04E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.9046 E-12 cm3/molecule-sec
      Half-Life =     0.346 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.153 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 1.9E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.31
      Log Koc:  1.263 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.604E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.326  years  
  Kb Half-Life at pH 7:      33.258  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.599 (BCF = 3.976)
       log Kow used: 1.69 (estimated)

 Volatilization from Water:
    Henry LC:  6.74E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      10.37  hours
    Half-Life from Model Lake :      202.7  hours   (8.447 days)

 Removal In Wastewater Treatment:
    Total removal:               5.41  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  percent
    Total to Air:                3.43  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.544           2.57         1000       
   Water     36.6            360          1000       
   Soil      62.8            720          1000       
   Sediment  0.0977          3.24e+003    0          
     Persistence Time: 313 hr

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