Record Information
Version1.0
Creation date2010-04-08 22:08:57 UTC
Update date2018-05-28 23:26:49 UTC
Primary IDFDB010091
Secondary Accession Numbers
  • FDB008302
Chemical Information
FooDB NamePolyacrylic acid, sodium salt
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 is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Acrylic acid exists in all living organisms, ranging from bacteria to humans. Acrylic acid has been detected, but not quantified in, pineapples. This could make acrylic acid a potential biomarker for the consumption of these foods.
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
Magnesium acrylateHMDB
2-Propenoic acid, homopolymer, sodium saltbiospider
2-Propenoic acid, sodium saltbiospider
2-Propenoic acid, sodium salt (1:1)biospider
2-Propenoic acid, sodium salt (1:1), homopolymerbiospider
2-Propenoic acid, sodium salt, homopolymerbiospider
Acrylic acid polymer, sodium saltbiospider
Acrylic acid sodium saltbiospider
Acrylic acid, polymers, sodium saltbiospider
Acrysol lmw-45Nbiospider
Hiviswako 105biospider
Poly(acrylic acid sodium salt)biospider
Poly(acrylic acid) partial sodium saltbiospider
Poly(acrylic acid), sodium saltbiospider
Poly(sodium acrylate)biospider
Polyacrylate sodiumbiospider
Polyacrylate sodium saltbiospider
Polycobiospider
Propenoic acid, sodium carbonate polymerbiospider
Rhotex GSbiospider
Sodium 2-propenoate, homopolymerbiospider
Sodium acrylatebiospider
Sodium poly acrylatebiospider
Sodium polyacrylatebiospider
Sodium polyacrylate 4500biospider
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 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
Ontology
Disposition

Source:

Biological location:

Role

Industrial application:

Environmental role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00b9-9000000000-ebdb7274700971cd6f14JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00b9-9000000000-ebdb7274700971cd6f14JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-9000000000-0699bc1a72211c124b60JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-05di-9100000000-9bb15bc91b0dbc41366eJSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-00di-9000000000-cc4e478e1301778cd785JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-00di-9000000000-e516a2a0fc66993edc39JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05fr-9000000000-03ea2b65243048d48e73JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0adi-9000000000-930c69d5a821060550f7JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9000000000-325d5750ffad7fd1e4dbJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9000000000-1692fe79b4f0bd127e1aJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-145a2180b79b5fc678c8JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-9000000000-8ef27af021e3e37a326dJSpectraViewer
ChemSpider ID6333
ChEMBL IDCHEMBL1213529
KEGG Compound IDC19501
Pubchem Compound ID6581
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDDB05384
HMDB IDHMDB31647
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID3072
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDAKR
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
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