Record Information
Version1.0
Creation date2010-04-08 22:08:34 UTC
Update date2018-05-28 23:23:27 UTC
Primary IDFDB009407
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameEthyl 3-phenylglycidate
DescriptionIt is used as a food additive .
CAS Number54276-44-7
Structure
Thumb
Synonyms
SynonymSource
Ethyl phenylglycidic acidGenerator
Aldehyde C16 special (misleading)HMDB
FEMA 2454HMDB
Ethyl 3-phenyloxirane-2-carboxylic acidGenerator
3-EPGMeSH
Ethyl 3-phenylglycidateMeSH
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointBoiling Pt : 135-137 oC at 5.00E+00 mm Hg
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, Positivesplash10-014l-9700000000-cfa28aee7f0af35742a0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-1900000000-952dfb32684f240a025eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-4900000000-68079eced0544da68b4cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6u-9500000000-3615222b836c117d854aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0007-5900000000-ddb471fcf4de72e9aa25View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-4900000000-0504b0b367e1b410e361View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014j-9800000000-90ddb1ad649a04805c6dView in MoNA
ChemSpider ID8156
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID8469
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31623
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID1298
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1001641
SuperScent ID8469
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
caramel
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
strawberry
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
berry
  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.
tropical
  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