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Record Information
Version1.0
Creation Date2016-05-19 01:33:25 UTC
Update Date2016-10-28 10:01:39 UTC
Accession NumberCHEM004050
Identification
Common NameAcrylic acid
ClassSmall Molecule
DescriptionA alpha,beta-unsaturated monocarboxylic acid that is ethene substituted by a carboxy group.
Contaminant Sources
  • Clean Air Act Chemicals
  • Cosmetic Chemicals
  • FooDB Chemicals
  • HPV EPA Chemicals
  • IARC Carcinogens Group 3
  • OECD HPV Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
2-Propenoic acidChEBI
Acroleic acidChEBI
AcrylateChEBI
Ethylenecarboxylic acidChEBI
PropenoateChEBI
Propenoic acidChEBI
Vinylformic acidChEBI
Polyacrylic acidKegg
Carbopol 1342Kegg
2-PropenoateGenerator
AcroleateGenerator
EthylenecarboxylateGenerator
VinylformateGenerator
PolyacrylateGenerator
HystoacrilMeSH
Acrylic acid, ca (2:1) saltMeSH
Acrylic acid, ca (2:1) salt, dihydrateMeSH
Acrylic acid, fe (3+) saltMeSH
Acrylic acid, aluminum saltMeSH
Acrylic acid, ammonium saltMeSH
Acrylic acid, cobalt (2+) saltMeSH
Acrylic acid, magnesium saltMeSH
Acrylic acid, potassium saltMeSH
Acrylic acid, silver saltMeSH
Acrylic acid, sodium saltMeSH
Acrylic acid, zinc saltMeSH
Magnesium acrylateMeSH
Prop-2-enoic acidHMDB
Propene acidHMDB
Chemical FormulaC3H4O2
Average Molecular Mass72.063 g/mol
Monoisotopic Mass72.021 g/mol
CAS Registry Number79-10-7
IUPAC Nameprop-2-enoic acid
Traditional Nameacrylic acid
SMILESOC(=O)C=C
InChI IdentifierInChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)
InChI KeyNIXOWILDQLNWCW-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as acrylic acids. These are organic compounds containing acrylic acid CH2=CHCO2H.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAcrylic acids and derivatives
Direct ParentAcrylic acids
Alternative Parents
Substituents
  • Acrylic acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility123 g/LALOGPS
logP0.46ALOGPS
logP0.53ChemAxon
logS0.23ALOGPS
pKa (Strongest Acidic)4.72ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity17.29 m³·mol⁻¹ChemAxon
Polarizability6.38 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSsplash10-004i-9000000000-0699bc1a72211c124b60View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-00b9-9000000000-ebdb7274700971cd6f14View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS)splash10-05di-9100000000-9bb15bc91b0dbc41366eView in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-00b9-9000000000-ebdb7274700971cd6f14View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSNot Available
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-00di-9000000000-cc4e478e1301778cd785View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-00di-9000000000-e516a2a0fc66993edc39View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05fr-9000000000-03ea2b65243048d48e73View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0adi-9000000000-930c69d5a821060550f7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9000000000-325d5750ffad7fd1e4dbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9000000000-1692fe79b4f0bd127e1aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-145a2180b79b5fc678c8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-9000000000-8ef27af021e3e37a326dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9000000000-85ee1d7f8db31720e3cfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-85ee1d7f8db31720e3cfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9000000000-4e32b50451337c7993fbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9000000000-03b32f0d2a31bee0e617View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-03b32f0d2a31bee0e617View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-03b32f0d2a31bee0e617View in MoNA
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDDB02579
HMDB IDHMDB0031647
FooDB IDFDB008302
Phenol Explorer IDNot Available
KNApSAcK IDC00034423
BiGG IDNot Available
BioCyc IDMY149879
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkAcrylic_acid
Chemspider ID6333
ChEBI ID18308
PubChem Compound ID6581
Kegg Compound IDC19501
YMDB IDNot Available
ECMDB IDM2MDB004386
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=24650085
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=24673501
3. Brunk E, Sahoo S, Zielinski DC, Altunkaya A, Drager A, Mih N, Gatto F, Nilsson A, Preciat Gonzalez GA, Aurich MK, Prlic A, Sastry A, Danielsdottir AD, Heinken A, Noronha A, Rose PW, Burley SK, Fleming RMT, Nielsen J, Thiele I, Palsson BO: Recon3D enables a three-dimensional view of gene variation in human metabolism. Nat Biotechnol. 2018 Mar;36(3):272-281. doi: 10.1038/nbt.4072. Epub 2018 Feb 19.
4. EAFUS: Everything Added to Food in the United States.