ChemSpider 2D Image | Methyl acrylate | C4H6O2

Methyl acrylate

  • Molecular FormulaC4H6O2
  • Average mass86.089 Da
  • Monoisotopic mass86.036781 Da
  • ChemSpider ID7022

More details:



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

2-propenoato di metile [Italian]
2-Propenoic acid methyl ester
2-Propenoic acid, methyl ester [ACD/Index Name]
4-02-00-01457 (Beilstein Handbook Reference) [Beilstein]
96-33-3 [RN]
Acrilato di metile [Italian]
Acrylate de méthyle [French] [ACD/IUPAC Name]
Acrylic acid methyl ester
Acrylsaeuremethylester [German]
Methyl acrylate [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

01800_FLUKA [DBID]
182214_ALDRICH [DBID]
182494_ALDRICH [DBID]
182508_ALDRICH [DBID]
189480_ALDRICH [DBID]
387924_ALDRICH [DBID]
387932_ALDRICH [DBID]
76778_FLUKA [DBID]
AI3-15715 [DBID]
AI3-39185 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless liquid with an acrid odor. NIOSH AT2800000
      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with bases, acids, oxidizing agents, peroxides.May polymerize on exposure to light. Highly flammable. Commercialproduct may beinhibited by the presence of hydroquinone monomethyl ether. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 277 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      11-20/21/22-36/37/38-43 Alfa Aesar A13128
      3 Alfa Aesar A13128
      9-25-26-33-36/37-43 Alfa Aesar A13128
      Danger Alfa Aesar A13128
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar A13128
      H225-H302-H312-H332-H315-H319-H317-H335 Alfa Aesar A13128
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar A13128
      Safety glasses, gloves, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
    • First-Aid:

      Eye: Irrigate immediately Skin: Water flush immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH AT2800000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH AT2800000
    • Symptoms:

      Irritation eyes, skin, upper respiratory system NIOSH AT2800000
    • Target Organs:

      Eyes, skin, respiratory system NIOSH AT2800000
    • Incompatibility:

      Nitrates, oxidizers such as peroxides, strong alkalis [Note: Polymerizes easily; usually contains an inhibitor such as hydroquinone.] NIOSH AT2800000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet (flammable) Change: No recommendation Provide: Quick drench NIOSH AT2800000
    • Exposure Limits:

      NIOSH REL : TWA 10 ppm (35 mg/m 3 ) [skin] OSHA PEL : TWA 10 ppm (35 mg/m 3 ) [skin] NIOSH AT2800000
  • Gas Chromatography
    • Retention Index (Kovats):

      576 (estimated with error: 47) NIST Spectra mainlib_291334, replib_228223, replib_107743, replib_195005
      597 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.28 mm; Column length: 19 m; Column type: Capillary; Start T: 100 C; CAS no: 96333; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Horna, A.; Taborsky, J.; Churacek, J.; Dufka, O., Chromatography of monomers. IV. Gas-liquid chromatographic studies of C1-C6 n-alkyl and C3-C6 isoalkyl acrylates and their hydrogen halide and halogen addition derivatives, J. Chromatogr., 348, 1985, 141-149.) NIST Spectra nist ri
      598 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.28 mm; Column length: 19 m; Column type: Capillary; Start T: 120 C; CAS no: 96333; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Horna, A.; Taborsky, J.; Dufka, O.; Matousek, P.; Churacek, J., Chromatography of monomers. II. Glass capillary gas chromatography of C1-C18 alkyl esters of acrylic and methacrylic acids, J. Chromatogr., 325, 1985, 367-378.) NIST Spectra nist ri
      602 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.28 mm; Column length: 19 m; Column type: Capillary; Start T: 80 C; CAS no: 96333; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Horna, A.; Taborsky, J.; Dufka, O.; Matousek, P.; Churacek, J., Chromatography of monomers. II. Glass capillary gas chromatography of C1-C18 alkyl esters of acrylic and methacrylic acids, J. Chromatogr., 325, 1985, 367-378.) NIST Spectra nist ri
      595 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 150 C; CAS no: 96333; Active phase: SE-30; Carrier gas: Ar; Substrate: Gas Chrom Q (80-100 mesh); Data type: Kovats RI; Authors: Tiess, D., Gaschromatographische Retentionsindices von 125 leicht- bis mittelfluchtigen organischen Substanzen toxikologisch-analytischer Relevanz auf SE-30, Wiss. Z. Wilhelm-Pieck-Univ. Rostock Math. Naturwiss. Reihe, 33, 1984, 6-9.) NIST Spectra nist ri
      603 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 96333; 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
      569 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 96333; Active phase: SE-30; Substrate: Celite 560 silanized; Data type: Kovats RI; Authors: Allen, I.D.; Haken, J.K., Gas chromatography of homologous esters. Part IV. Influence of stationary phase polarity on retention of unsaturated esters, J. Chromatogr., 51, 1970, 415-422., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 96333; Active phase: SE-30; Substrate: Celite 560; Data type: Kovats RI; Authors: Germaine, R.W.; Haken, J.K., Gas chromatography of homologous esters. Part 2. Unsaturated esters, J. Chromatogr., 43, 1969, 43-47.) NIST Spectra nist ri
      568 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 96333; 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
      574 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 96333; 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
      940 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.23 mm; Column length: 46 m; Column type: Capillary; Start T: 100 C; CAS no: 96333; Active phase: SP-1000; Carrier gas: N2; Data type: Kovats RI; Authors: Horna, A.; Taborsky, J.; Churacek, J.; Dufka, O., Chromatography of monomers. IV. Gas-liquid chromatographic studies of C1-C6 n-alkyl and C3-C6 isoalkyl acrylates and their hydrogen halide and halogen addition derivatives, J. Chromatogr., 348, 1985, 141-149.) NIST Spectra nist ri
      937 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.23 mm; Column length: 46 m; Column type: Capillary; Start T: 80 C; CAS no: 96333; Active phase: SP-1000; Carrier gas: N2; Data type: Kovats RI; Authors: Horna, A.; Taborsky, J.; Dufka, O.; Matousek, P.; Churacek, J., Chromatography of monomers. II. Glass capillary gas chromatography of C1-C18 alkyl esters of acrylic and methacrylic acids, J. Chromatogr., 325, 1985, 367-378.) NIST Spectra nist ri
      941 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.23 mm; Column length: 46 m; Column type: Capillary; Start T: 120 C; CAS no: 96333; Active phase: SP-1000; Carrier gas: N2; Data type: Kovats RI; Authors: Horna, A.; Taborsky, J.; Dufka, O.; Matousek, P.; Churacek, J., Chromatography of monomers. II. Glass capillary gas chromatography of C1-C18 alkyl esters of acrylic and methacrylic acids, J. Chromatogr., 325, 1985, 367-378.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      625 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 96333; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      599.7 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 220 C; End time: 2 min; Start time: 10 min; CAS no: 96333; Active phase: RTX-1; Carrier gas: He; Phase thickness: 3 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
      599 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.23 mm; Column length: 20 m; Column type: Capillary; Start T: 160 C; CAS no: 96333; Active phase: OV-101; Data type: Normal alkane RI; Authors: Blazso, M.; Ujszaszi, K.; Jakab, E., Isomeric structure of styrene-acrylonitrile and styrene-methylacrylate copolymer pyrolysis products, Chromatographia, 13(3), 1980, 151-156.) NIST Spectra nist ri
      607 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.23 mm; Column length: 20 m; Column type: Capillary; Start T: 120 C; CAS no: 96333; Active phase: OV-101; Data type: Normal alkane RI; Authors: Blazso, M.; Ujszaszi, K.; Jakab, E., Isomeric structure of styrene-acrylonitrile and styrene-methylacrylate copolymer pyrolysis products, Chromatographia, 13(3), 1980, 151-156., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 270 C; End time: 5 min; Start time: 4 min; CAS no: 96333; Active phase: MDN-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: van Loon, W.A.M.; Linssen, J.P.H.; Legger, A.; Posthumus, M.A.; Voragen, A.G.J., Identification and olfactometry of French fries flavour extracted at mouth conditions, Food Chem., 90, 2005, 417-425.) NIST Spectra nist ri
      566 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 10 ft; Column type: Packed; Start T: 150 C; CAS no: 96333; Active phase: DC-400; Carrier gas: Helium; Substrate: Gas-Pak (60-80 mesh); Data type: Normal alkane RI; Authors: Anderson, D.G., USe of Kovats retention indices and response factors for the qualitative and quantitative analysis of coating solvents, J. Paint Technol., 40(527), 1968, 549-557.) NIST Spectra nist ri
      938 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 96333; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      929.9 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.02 in; Column length: 50 ft; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 175 C; CAS no: 96333; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Hruza, D.E., Sr.; van Praag, M.; Heinsohn, H., Jr., Isolation and identification of the components of the tar of hickory wood smoke, J. Agric. Food Chem., 22(1), 1974, 123-126.) NIST Spectra nist ri
    • Retention Index (Linear):

      625 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.5 m; Column type: Packed; Heat rate: 5 K/min; Start T: 60 C; End T: 280 C; CAS no: 96333; Active phase: SE-30; Substrate: Chromosorb W AW (80-100 mesh); Data type: Linear RI; Authors: Fischer, W.G.; Kusch, P., Automatic sampler for Curie-point pyrolysis-gas chromatography with on-column introduction of pyrolysates, J. Chromatogr., 518, 1990, 9-19.) NIST Spectra nist ri
      591 (Program type: Complex; Column... (show more) class: Standard non-polar; Column length: 3.05 m; Column type: Packed; Description: 40C(5min)=>10C/min =>200C or 250C (60min); CAS no: 96333; Active phase: SE-30; Substrate: Supelcoport; Chromosorb; Data type: Linear RI; Authors: Peng, C.T.; Ding, S.F.; Hua, R.L.; Yang, Z.C., Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar Columns, J. Chromatogr., 436, 1988, 137-172.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 80.2±0.0 °C at 760 mmHg
Vapour Pressure: 86.3±0.1 mmHg at 25°C
Enthalpy of Vaporization: 32.1±3.0 kJ/mol
Flash Point: 6.7±0.0 °C
Index of Refraction: 1.390
Molar Refractivity: 22.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.79
ACD/LogD (pH 5.5): 0.94
ACD/BCF (pH 5.5): 3.02
ACD/KOC (pH 5.5): 76.84
ACD/LogD (pH 7.4): 0.94
ACD/BCF (pH 7.4): 3.02
ACD/KOC (pH 7.4): 76.84
Polar Surface Area: 26 Å2
Polarizability: 8.8±0.5 10-24cm3
Surface Tension: 23.5±3.0 dyne/cm
Molar Volume: 93.1±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) =  0.73
    Log Kow (Exper. database match) =  0.80
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  76.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -83.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  86.5  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -76.5 deg C
    BP  (exp database):  80.2 deg C
    VP  (exp database):  8.66E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.636e+004
       log Kow used: 0.80 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4.94e+004 mg/L (25 deg C)
        Exper. Ref:  RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39371 mg/L
    Wat Sol (Exper. database match) =  49400.00
       Exper. Ref:  RIDDICK,JA ET AL. (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.25E-005  atm-m3/mole
   Group Method:   4.66E-005  atm-m3/mole
   Exper Database: 1.97E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.717E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.80  (exp database)
  Log Kaw used:  -2.094  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.894
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8807
   Biowin2 (Non-Linear Model)     :   0.9972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1491  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9525  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8187
   Biowin6 (MITI Non-Linear Model):   0.9303
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7078
 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):  1.15E+004 Pa (86.6 mm Hg)
  Log Koa (Koawin est  ): 2.894
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.6E-010 
       Octanol/air (Koa) model:  1.92E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.38E-009 
       Mackay model           :  2.08E-008 
       Octanol/air (Koa) model:  1.54E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.4226 E-12 cm3/molecule-sec
      Half-Life =     1.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.622 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1.51E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.423
      Log Koc:  0.808 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.583E-002  L/mol-sec
  Kb Half-Life at pH 8:     310.515  days   
  Kb Half-Life at pH 7:       8.501  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.80 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000197 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      3.704  hours
    Half-Life from Model Lake :      118.2  hours   (4.925 days)

 Removal In Wastewater Treatment:
    Total removal:              10.44  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.65  percent
    Total to Air:                8.71  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.39            24.7         1000       
   Water     49.4            360          1000       
   Soil      42.2            720          1000       
   Sediment  0.0957          3.24e+003    0          
     Persistence Time: 198 hr




                    

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