Showing Compound Ethyl phenylglycidate (FDB008261)

Record Information

Version

1.0

Creation date

2010-04-08 22:08:00 UTC

Update date

2025-11-18 23:08:27 UTC

Primary ID

FDB008261

Secondary Accession Numbers

FDB009407

Chemical Information

FooDB Name

Ethyl phenylglycidate

Description

Ethyl 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 Number

54276-44-7

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Synonym	Source
Ethyl phenylglycidic acid	Generator
3-EPG	MeSH
Aldehyde C16 special (misleading)	HMDB
FEMA 2454	HMDB
Ethyl 3-phenyloxirane-2-carboxylic acid	Generator
Ethyl 3-phenylglycidate	MeSH
Ethyl phenylglycidate	db_source

Predicted Properties

Property	Value	Source
Water Solubility	1.74 g/L	ALOGPS
logP	2.07	ALOGPS
logP	1.93	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	38.83 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	50.67 m³·mol⁻¹	ChemAxon
Polarizability	19.92 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C11H12O3

IUPAC name

ethyl 3-phenyloxirane-2-carboxylate

InChI Identifier

InChI=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 Key

GOMAKLPNAAZVCJ-UHFFFAOYSA-N

Isomeric SMILES

CCOC(=O)C1OC1C1=CC=CC=C1

Average Molecular Weight

192.2112

Monoisotopic Molecular Weight

192.07864425

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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Epoxides

Sub Class

Oxirane carboxylic acids and derivatives

Direct Parent

Oxirane 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 Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Source:

Food

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 68.74%; H 6.29%; O 24.97%	DFC
Melting Point	Not Available
Boiling Point	Bp18 162-164°	DFC
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Ethyl phenylglycidate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-014l-9700000000-cfa28aee7f0af35742a0	Spectrum
Predicted GC-MS	Ethyl phenylglycidate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-1900000000-952dfb32684f240a025e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-4900000000-68079eced0544da68b4c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6u-9500000000-3615222b836c117d854a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0007-5900000000-ddb471fcf4de72e9aa25	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-4900000000-0504b0b367e1b410e361	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014j-9800000000-90ddb1ad649a04805c6d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-2900000000-d6839e010f03308974b1	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kf-6900000000-966f4c2c505121284c1b	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9100000000-06b782adb0056125cd7c	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00kf-3900000000-807212cdd19ecfd41e36	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014j-4900000000-f8790aa0657f2f3f053b	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014l-9700000000-5b0606dd46200e232cb7	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

8156

ChEMBL ID

CHEMBL1369819

KEGG Compound ID

Not Available

Pubchem Compound ID

8469

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB0031623

CRC / DFC (Dictionary of Food Compounds) ID

DFG77-T:DFG87-W

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Ethyl phenylglycidate (FDB008261)

Structure for FDB008261 (Ethyl phenylglycidate)