Record Information
Version1.0
Creation date2010-04-08 22:08:03 UTC
Update date2015-07-20 22:21:50 UTC
Primary IDFDB008392
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePhenylmethylglycidic ester
DescriptionFragrance used in food
CAS Number77-83-8
Structure
Thumb
Synonyms
SynonymSource
2-Oxiranecarboxylic acid, 3-methyl-3-phenyl-, ethyl esterbiospider
2, 3-Epoxy-3-phenylbutyric acid, ethyl esterbiospider
2,3-Epoxy-3-phenylbutyric acid, ethyl esterbiospider
3-METHYL-3-PHENYL GLYCIDIC ACID ETHYL ESTERbiospider
3-Methyl-3-phenylglycidic acid ethyl esterbiospider
3-Methyl-3-phenylglycidic acid, ethyl esterbiospider
3-Methyl-3-phenyloxiranecarboxylic acid, ethyl esterbiospider
Aldehyde C-16biospider
Aldehyde C16biospider
Aldehyde C16 (misleading)db_source
Alpha,beta-epoxy-beta-methylhydrocinnamic acid, ethyl esterbiospider
Butanoic acid, 2,3-epoxy-3-phenyl-, ethyl esterbiospider
C-16 aldehydebiospider
cis-Ethyl 3-methyl-3-phenylglycidatebiospider
EMPGbiospider
Ethyl α,β-epoxy-β-methylhydrocinnamatebiospider
Ethyl β-methyl-β-phenylglycidatebiospider
Ethyl 2,3-epoxy-2-methyl-3-phenylpropionatebiospider
Ethyl 2,3-epoxy-3-methyl-3-phenylpropionatebiospider
Ethyl 2,3-epoxy-3-phenylbutyratebiospider
Ethyl 3-methyl-3-phenyl-2-oxiranecarboxylatebiospider
Ethyl 3-methyl-3-phenylglycidatebiospider
ethyl 3-methyl-3-phenyloxirane-2-carboxylatebiospider
Ethyl 3-methyl-3-phenyloxiranecarboxylatebiospider
Ethyl alpha ,beta -epoxy-beta -methylhydrocinnamateHMDB
Ethyl alpha,beta-epoxy-beta-methylhydrocinnamatebiospider
Ethyl alpha,beta-epoxy-beta-methylphenylpropionatebiospider
Ethyl beta -methyl-beta -phenylglycidateHMDB
Ethyl beta-methyl-beta-phenylglycidatebiospider
Ethyl ester of 2,3-epoxy-3-phenylbutanoic acidbiospider
Ethyl methylphenylglycidatebiospider
Ethyl-3-methyl-3-phenylglycidatebiospider
Ethyl(methylphenyl)glycidatebiospider
FEMA 2444db_source
Fraeseoldb_source
Fraise puredb_source
Oxiranecarboxylic acid, 3-methyl-3-phenyl-, ethyl esterbiospider
Phenylmethylglycidic esterdb_source
Strawberry aldehydedb_source
trans-Ethyl 3-Methyl-3-phenylglycidatebiospider
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
Chemical FormulaC12H14O3
IUPAC nameethyl 3-methyl-3-phenyloxirane-2-carboxylate
InChI IdentifierInChI=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 KeyInChIKey=LQKRYVGRPXFFAV-UHFFFAOYSA-N
Isomeric SMILESCCOC(=O)C1OC1(C)C1=CC=CC=C1
Average Molecular Weight206
Monoisotopic Molecular Weight206
Classification
DescriptionThis compound belongs to the class of chemical entities known as oxirane carboxylic acids. These are compounds containing an oxirane ring bearing a carboxylic acid group.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganoheterocyclic compounds
Sub ClassEpoxides
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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 69.89%; H 6.84%; O 23.27%DFC
Melting PointNot Available
Boiling PointBp3 111-114°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
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ugi-3900000000-95a88776da33a25e0316View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0490000000-045556589e2fef30db0aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-08i1-3920000000-3bfaf226d5cd7582d13aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-102a-8900000000-91e198f0e73a81fcdc77View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-6970000000-13ad9025ea0a65b6e3e0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4j-6910000000-b9e5a815007e987bf77fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-054k-9400000000-57be8ada1f8bb8c5d78dView in MoNA
ChemSpider ID6255
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID6501
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31729
CRC / DFC (Dictionary of Food Compounds) IDDHP93-C:DHP99-I
EAFUS ID2468
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1001601
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
Flavours
FlavorCitations
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
strawberry
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
floral
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
honey
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fatty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference