Record Information
Version1.0
Creation date2010-04-08 22:08:01 UTC
Update date2018-01-23 19:02:42 UTC
Primary IDFDB008302
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameAcrylic acid
DescriptionMonomer component of packaging materials for food. Acrylic acid is found in pineapple.
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
Prop-2-enoic acidHMDB
Propene acidHMDB
Acrylic acid, magnesium saltHMDB
Acrylic acid, ca (2:1) saltHMDB
Acrylic acid, ca (2:1) salt, dihydrateHMDB
HystoacrilHMDB
Acrylic acid, fe (3+) saltHMDB
Acrylic acid, aluminum saltHMDB
Acrylic acid, ammonium saltHMDB
Acrylic acid, sodium saltHMDB
Acrylic acid, cobalt (2+) saltHMDB
Acrylic acid, potassium saltHMDB
Acrylic acid, silver saltHMDB
Acrylic acid, zinc saltHMDB
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
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
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
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00b9-9000000000-ebdb7274700971cd6f14View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00b9-9000000000-ebdb7274700971cd6f14View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-9000000000-0699bc1a72211c124b60View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-05di-9100000000-9bb15bc91b0dbc41366eView in MoNA
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
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
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).