Record Information
Version1.0
Creation date2010-04-08 22:10:03 UTC
Update date2015-07-20 22:48:12 UTC
Primary IDFDB012209
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMethyl acrylate
DescriptionMethyl acrylate, also known as methyl acrylate or CH2=chcooch3, belongs to the class of organic compounds known as acrylic acid esters. These are organic compounds containing and ester acrylic acid (CH2=CHC(=O)OH). Methyl acrylate exists as a solid, possibly soluble (in water), and an extremely weak basic (essentially neutral) compound (based on its pKa) molecule.
CAS Number96-33-3
Structure
Thumb
Synonyms
SynonymSource
Methyl acrylic acidGenerator
2-Propenoic acid, methyl esterHMDB
Acrylate de methyleHMDB
Acrylic acid methyl esterHMDB
Acrylic acid, methyl esterHMDB
CH2=chcooch3HMDB
Curithane 103HMDB
MethacrylateHMDB
MethoxycarbonylethyleneHMDB
Methyl 2-propenoateHMDB
Methyl acrylate, inhibitedHMDB
Methyl acrylate, monomerHMDB
Methyl ester acrylic acidHMDB
Methyl ester OF 2-propenoic acidHMDB
Methyl prop-2-enoateHMDB
Methyl propenateHMDB
Methyl propenoateHMDB
Methyl-acrylatHMDB
MethylacrylaatHMDB
MethylacrylateHMDB
Methylester kyseliny akryloveHMDB
MetilacrilatoHMDB
Acrylate methyl esterGenerator
CH2=CHCOOCH3biospider
Methyl acrylatedb_source
Methyl acrylate, inhibited [UN1919] [Flammable liquid]biospider
Methyl ester of 2-propenoic acidbiospider
Methyl-acrylat (german)biospider
Predicted Properties
PropertyValueSource
Water Solubility64.2 g/LALOGPS
logP0.67ALOGPS
logP0.91ChemAxon
logS-0.13ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity22.06 m³·mol⁻¹ChemAxon
Polarizability8.49 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC4H6O2
IUPAC namemethyl prop-2-enoate
InChI IdentifierInChI=1S/C4H6O2/c1-3-4(5)6-2/h3H,1H2,2H3
InChI KeyBAPJBEWLBFYGME-UHFFFAOYSA-N
Isomeric SMILESCOC(=O)C=C
Average Molecular Weight86.0892
Monoisotopic Molecular Weight86.036779436
Classification
Description belongs to the class of organic compounds known as acrylic acid esters. These are organic compounds containing and ester acrylic acid (CH2=CHC(=O)OH).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAcrylic acids and derivatives
Direct ParentAcrylic acid esters
Alternative Parents
Substituents
  • Acrylic acid ester
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Methyl ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 55.81%; H 7.02%; O 37.17%DFC
Melting PointMp ?76.5°DFC
Boiling PointBp 80.7°DFC
Experimental Water Solubility49.4 mg/mL at 25 oCRIDDICK,JA et al. (1986)
Experimental logP0.80HANSCH,C ET AL. (1995)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd20 0.95DFC
Refractive Indexn20D 1.3984DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9000000000-369a2d051131a7bcebfbJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-9000000000-9c4b84fc68b2e0bb2cf1JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9000000000-e696fac186759df178cbJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9000000000-0fb4f98d2839ab714433JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9000000000-369a2d051131a7bcebfbJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-9000000000-9c4b84fc68b2e0bb2cf1JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9000000000-e696fac186759df178cbJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9000000000-0fb4f98d2839ab714433JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-056r-9000000000-0a04d802cc1d0d092145JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4r-9000000000-26700fa0b0cc1ef9ac71JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4r-9000000000-4f0b53883a3c63c0c1b0JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-446fec7696b712731704JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-c135071c33d8587df532JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f79-9000000000-29f94e0224b9b8c6bb77JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-9000000000-9f73a5d9dfd71243115cJSpectraViewer
ChemSpider ID7022
ChEMBL IDCHEMBL9019
KEGG Compound IDC19443
Pubchem Compound ID7294
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33977
CRC / DFC (Dictionary of Food Compounds) IDDFS27-M:HFC89-W
EAFUS ID2237
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDMethyl_acrylate
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference