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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:45:04 UTC
Update Date2019-07-23 06:09:22 UTC
HMDB IDHMDB0031729
Secondary Accession Numbers
  • HMDB31729
Metabolite Identification
Common NamePhenylmethylglycidic ester
DescriptionPhenylmethylglycidic ester is a fragrance used in foo
Structure
Data?1563862162
Synonyms
ValueSource
2, 3-Epoxy-3-phenylbutyric acid, ethyl esterHMDB
2,3-Epoxy-3-phenylbutyric acid, ethyl esterHMDB
2-Oxiranecarboxylic acid, 3-methyl-3-phenyl-, ethyl esterHMDB
3-METHYL-3-phenyl glycidIC ACID ethyl esterHMDB
3-Methyl-3-phenylglycidic acid ethyl esterHMDB
3-Methyl-3-phenylglycidic acid, ethyl esterHMDB
3-Methyl-3-phenyloxiranecarboxylic acid, ethyl esterHMDB
Aldehyde C-16HMDB
Aldehyde C16HMDB
Aldehyde C16 (misleading)HMDB
alpha,beta-Epoxy-beta-methylhydrocinnamic acid, ethyl esterHMDB
Butanoic acid, 2,3-epoxy-3-phenyl-, ethyl esterHMDB
C-16 AldehydeHMDB
cis-Ethyl 3-methyl-3-phenylglycidateHMDB
EMPGHMDB
Ethyl 2,3-epoxy-2-methyl-3-phenylpropionateHMDB
Ethyl 2,3-epoxy-3-methyl-3-phenylpropionateHMDB
Ethyl 2,3-epoxy-3-phenylbutyrateHMDB
Ethyl 3-methyl-3-phenyl-2-oxiranecarboxylateHMDB
Ethyl 3-methyl-3-phenylglycidateHMDB
Ethyl 3-methyl-3-phenyloxirane-2-carboxylateHMDB
Ethyl 3-methyl-3-phenyloxiranecarboxylateHMDB
Ethyl alpha ,beta -epoxy-beta -methylhydrocinnamateHMDB
Ethyl alpha,beta-epoxy-beta-methylhydrocinnamateHMDB
Ethyl alpha,beta-epoxy-beta-methylphenylpropionateHMDB
Ethyl beta -methyl-beta -phenylglycidateHMDB
Ethyl beta-methyl-beta-phenylglycidateHMDB
Ethyl ester OF 2,3-epoxy-3-phenylbutanoic acidHMDB
Ethyl methylphenylglycidateHMDB
Ethyl(methylphenyl)glycidateHMDB
Ethyl-3-methyl-3-phenylglycidateHMDB
FEMA 2444HMDB
FraeseolHMDB
Fraise pureHMDB
Oxiranecarboxylic acid, 3-methyl-3-phenyl-, ethyl esterHMDB
Strawberry aldehydeHMDB
trans-Ethyl 3-methyl-3-phenylglycidateHMDB
Chemical FormulaC12H14O3
Average Molecular Weight206.2378
Monoisotopic Molecular Weight206.094294314
IUPAC Nameethyl 3-methyl-3-phenyloxirane-2-carboxylate
Traditional Nameethyl methylphenylglycidate
CAS Registry Number77-83-8
SMILES
CCOC(=O)C1OC1(C)C1=CC=CC=C1
InChI Identifier
InChI=1S/C12H14O3/c1-3-14-11(13)10-12(2,15-10)9-7-5-4-6-8-9/h4-8,10H,3H2,1-2H3
InChI KeyLQKRYVGRPXFFAV-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as oxirane carboxylic acids. These 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:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.87 g/LALOGPS
logP2.4ALOGPS
logP2.21ChemAxon
logS-2.4ALOGPS
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area38.83 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity55.31 m³·mol⁻¹ChemAxon
Polarizability22.06 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ugi-3900000000-95a88776da33a25e0316JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0490000000-045556589e2fef30db0aJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-08i1-3920000000-3bfaf226d5cd7582d13aJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-102a-8900000000-91e198f0e73a81fcdc77JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-6970000000-13ad9025ea0a65b6e3e0JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4j-6910000000-b9e5a815007e987bf77fJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-054k-9400000000-57be8ada1f8bb8c5d78dJSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB008392
KNApSAcK IDNot Available
Chemspider ID6255
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6501
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .