Record Information
Version1.0
Creation Date2016-05-19 03:30:16 UTC
Update Date2016-11-09 01:14:17 UTC
Accession NumberCHEM010931
Identification
Common NameButanoic acid, 3-oxo-, 2-[(2-methyl-1-oxo-2-propenyl)oxy]ethyl ester
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
2-[(2-Methylprop-2-enoyl)oxy]ethyl 3-oxobutanoic acidGenerator
Chemical FormulaC10H14O5
Average Molecular Mass214.217 g/mol
Monoisotopic Mass214.084 g/mol
CAS Registry Number21282-97-3
IUPAC Name2-[(2-methylprop-2-enoyl)oxy]ethyl 3-oxobutanoate
Traditional Name2-[(2-methylprop-2-enoyl)oxy]ethyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCCOC(=O)C(C)=C
InChI IdentifierInChI=1S/C10H14O5/c1-7(2)10(13)15-5-4-14-9(12)6-8(3)11/h1,4-6H2,2-3H3
InChI KeyIBDVWXAVKPRHCU-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as beta-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C3 carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassKeto acids and derivatives
Sub ClassBeta-keto acids and derivatives
Direct ParentBeta-keto acids and derivatives
Alternative Parents
Substituents
  • Beta-keto acid
  • Fatty acid ester
  • Dicarboxylic acid or derivatives
  • Fatty acyl
  • 1,3-dicarbonyl compound
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Carboxylic acid ester
  • Ketone
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organic oxygen compound
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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 Solubility2.99 g/LALOGPS
logP0.5ALOGPS
logP1.28ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)10.31ChemAxon
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area69.67 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity51.76 m³·mol⁻¹ChemAxon
Polarizability21.5 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-02tj-4930000000-75e349aef78719658130Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-029f-9700000000-9c0bff4c5164385da617Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000f-9100000000-e39d7cef39b6f443ff8fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0gwr-9520000000-4661cf10c9884e8fefe7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-06sr-9400000000-3849dbbd5411bb76318bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-053i-9100000000-d9ff1638a76be1f8a6dbSpectrum
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 LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID88855
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available