Record Information
Version1.0
Creation date2010-04-08 22:08:00 UTC
Update date2015-07-20 22:20:19 UTC
Primary IDFDB008261
Secondary Accession Numbers
  • FDB009407
Chemical Information
FooDB NameEthyl phenylglycidate
DescriptionEthyl phenylglycidate, also known as 3-EPG, belongs to the class of organic compounds known as oxirane carboxylic acids. Oxirane carboxylic acids are compounds containing an oxirane ring bearing a carboxylic acid group. Based on a literature review a small amount of articles have been published on Ethyl phenylglycidate.
CAS Number54276-44-7
Structure
Thumb
Synonyms
SynonymSource
Ethyl phenylglycidic acidGenerator
3-EPGMeSH
Aldehyde C16 special (misleading)HMDB
FEMA 2454HMDB
Ethyl 3-phenyloxirane-2-carboxylic acidGenerator
Ethyl 3-phenylglycidateMeSH
Ethyl phenylglycidatedb_source
Predicted Properties
PropertyValueSource
Water Solubility1.74 g/LALOGPS
logP2.07ALOGPS
logP1.93ChemAxon
logS-2ALOGPS
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area38.83 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity50.67 m³·mol⁻¹ChemAxon
Polarizability19.92 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC11H12O3
IUPAC nameethyl 3-phenyloxirane-2-carboxylate
InChI IdentifierInChI=1S/C11H12O3/c1-2-13-11(12)10-9(14-10)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3
InChI KeyGOMAKLPNAAZVCJ-UHFFFAOYSA-N
Isomeric SMILESCCOC(=O)C1OC1C1=CC=CC=C1
Average Molecular Weight192.2112
Monoisotopic Molecular Weight192.07864425
Classification
Description Belongs to the class of organic compounds known as oxirane carboxylic acids. Oxirane carboxylic acids are compounds containing an oxirane ring bearing a carboxylic acid group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassEpoxides
Sub ClassOxirane carboxylic acids and derivatives
Direct ParentOxirane carboxylic acids
Alternative Parents
Substituents
  • Benzenoid
  • Oxirane carboxylic acid
  • Monocyclic benzene moiety
  • Carboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Ether
  • Dialkyl ether
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 68.74%; H 6.29%; O 24.97%DFC
Melting PointNot Available
Boiling PointBp18 162-164°DFC
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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSEthyl phenylglycidate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-014l-9700000000-cfa28aee7f0af35742a0Spectrum
Predicted GC-MSEthyl phenylglycidate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-1900000000-952dfb32684f240a025e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-4900000000-68079eced0544da68b4c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6u-9500000000-3615222b836c117d854a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0007-5900000000-ddb471fcf4de72e9aa252016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-4900000000-0504b0b367e1b410e3612016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014j-9800000000-90ddb1ad649a04805c6d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-2900000000-d6839e010f03308974b12021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kf-6900000000-966f4c2c505121284c1b2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9100000000-06b782adb0056125cd7c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00kf-3900000000-807212cdd19ecfd41e362021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014j-4900000000-f8790aa0657f2f3f053b2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014l-9700000000-5b0606dd46200e232cb72021-09-23View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDDFG77-T:DFG87-W
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
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
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference