Record Information
Version1.0
Creation date2010-04-08 22:08:01 UTC
Update date2020-02-24 19:10:52 UTC
Primary IDFDB008302
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameAcrylic acid
DescriptionAcrylic acid, also known as 2-propenoic acid or acrylate, belongs to the class of organic compounds known as acrylic acids. These are organic compounds containing acrylic acid CH2=CHCO2H. Acrylic acid exists in all living organisms, ranging from bacteria to humans. Acrylic acid has been detected, but not quantified in, pineapples (Ananas comosus). This could make acrylic acid a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Acrylic acid.
CAS Number79-10-7
Structure
Thumb
Synonyms
SynonymSource
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
Acrylic aciddb_source
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC3H4O2
IUPAC nameprop-2-enoic acid
InChI IdentifierInChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)
InChI KeyNIXOWILDQLNWCW-UHFFFAOYSA-N
Isomeric SMILESOC(=O)C=C
Average Molecular Weight72.0627
Monoisotopic Molecular Weight72.021129372
Classification
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
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateliquid
Physical DescriptionNot Available
Mass CompositionC 50.00%; H 5.59%; O 44.40%DFC
Melting PointMp 13°DFC
Boiling PointBp 141° (polymerises)DFC
Experimental Water Solubility1000 mg/mLRIDDICK,JA et al. (1986)
Experimental logP0.35HANSCH,C ET AL. (1995)
Experimental pKapKa 4.25 (25°)DFC
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd164 1.06DFC
Refractive Indexn20D 1.4424DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSAcrylic acid, non-derivatized, GC-MS Spectrumsplash10-00b9-9000000000-ebdb7274700971cd6f14Spectrum
GC-MSAcrylic acid, non-derivatized, GC-MS Spectrumsplash10-00b9-9000000000-ebdb7274700971cd6f14Spectrum
Predicted GC-MSAcrylic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-004i-9000000000-0699bc1a72211c124b60Spectrum
Predicted GC-MSAcrylic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-05di-9100000000-9bb15bc91b0dbc41366eSpectrum
Predicted GC-MSAcrylic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-00di-9000000000-cc4e478e1301778cd785Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-00di-9000000000-e516a2a0fc66993edc39Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05fr-9000000000-03ea2b65243048d48e73Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0adi-9000000000-930c69d5a821060550f7Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9000000000-325d5750ffad7fd1e4dbSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9000000000-1692fe79b4f0bd127e1aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-145a2180b79b5fc678c8Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-9000000000-8ef27af021e3e37a326dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9000000000-85ee1d7f8db31720e3cfSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-85ee1d7f8db31720e3cfSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9000000000-4e32b50451337c7993fbSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9000000000-03b32f0d2a31bee0e617Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-03b32f0d2a31bee0e617Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-03b32f0d2a31bee0e617Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDC00511
Pubchem Compound ID6581
Pubchem Substance IDNot Available
ChEBI ID18308
Phenol-Explorer IDNot Available
DrugBank IDDB02579
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDDFS27-M:DFS27-M
EAFUS IDNot Available
Dr. Duke IDACRYLIC-ACID
BIGG IDNot Available
KNApSAcK IDC00034423
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDAcrylic_acid
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / Bioactivities
DescriptorIDDefinitionReference
anti bacterial33282 A substance that kills or slows the growth of bacteria.DUKE
anti septic33281 A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans.DUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).