Record Information
Version1.0
Creation Date2016-05-19 02:49:01 UTC
Update Date2016-11-09 01:13:49 UTC
Accession NumberCHEM008615
Identification
Common NameMono esters from 2-propenoic acid (generic)
ClassSmall Molecule
Description
Contaminant Sources
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
2-PropenoateChEBI
2-Propenoic acid, ion(1-)ChEBI
PropenoateChEBI
2-Propenoic acidGenerator
2-Propenoate, ion(1-)Generator
Propenoic acidGenerator
Acrylic acidGenerator
Acrylic acid, aluminum saltMeSH
Vinylformic acidMeSH
Acrylic acid, potassium saltMeSH
Acrylic acid, silver saltMeSH
Acrylic acid, magnesium saltMeSH
Acrylic acid, fe (3+) saltMeSH
Magnesium acrylateMeSH
Acrylic acid, sodium saltMeSH
Acrylic acid, zinc saltMeSH
Acrylic acid, ca (2:1) salt, dihydrateMeSH
HystoacrilMeSH
Acrylic acid, ammonium saltMeSH
Acrylic acid, cobalt (2+) saltMeSH
Acrylic acid, ca (2:1) saltMeSH
Chemical FormulaC3H3O2
Average Molecular Mass71.056 g/mol
Monoisotopic Mass71.014 g/mol
CAS Registry NumberP-01-0085
IUPAC Nameprop-2-enoate
Traditional Nameacrylate
SMILES[O-]C(=O)C=C
InChI IdentifierInChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)/p-1
InChI KeyNIXOWILDQLNWCW-UHFFFAOYSA-M
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
  • Organic anion
  • 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 Solubility90.9 g/LALOGPS
logP0.14ALOGPS
logP0.53ChemAxon
logS0.01ALOGPS
pKa (Strongest Acidic)4.72ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.13 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity28.13 m³·mol⁻¹ChemAxon
Polarizability6.05 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-9000000000-82927fd455c6b645e261Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-9000000000-7f808f7baf225867d045Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-d46031969107c352c4b4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9000000000-d70d8b7538ddf8210fe4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-afd781ddba3401af75a5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05fr-9000000000-e77cecfa3d98d9d5c6e9Spectrum
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 IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkAcrylate
Chemspider IDNot Available
ChEBI ID37080
PubChem Compound ID25188
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available