ContaminantDB: ETHYL PHENYLACETATE

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:05:18 UTC

Update Date

2016-11-09 01:09:35 UTC

Accession Number

CHEM005691

Identification

Common Name

ETHYL PHENYLACETATE

Class

Small Molecule

Description

Ethyl phenylacetate is found in alcoholic beverages. Odoriferous constituent of many plants. Ethyl phenylacetate is present in apple, grapefruit, guava fruit, papaya, melon, pineapple, wheat bread, crispbread, wines, fruit brandies, shoyu, bael (Aegle marmelos), sake, and ceriman (Monstera deliciosa). Ethyl phenylacetate is a flavouring ingredien

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Ethyl phenylacetic acid	Generator
Acetic acid, phenyl-, ethyl ester	HMDB
alpha -Toluic acid, ethyl ester	HMDB
alpha-Toluic acid, ethyl ester	HMDB
Benzeneacetic acid, ethyl ester	HMDB
Ethyl 2-phenylacetate	HMDB
Ethyl 2-phenylethanoate	HMDB
Ethyl alpha -toluate	HMDB
Ethyl alpha-toluate	HMDB
Ethyl benzeneacetate	HMDB
Ethyl phenacetate	HMDB
Ethyl phenylethanoate	HMDB
FEMA 2452	HMDB
Phenyl-acetic acid ethyl ester	HMDB
Phenyl-acetic acid, ethyl ester	HMDB
Phenyl-acetic acid,ethyl ester	HMDB
Phenylacetic acid ethyl ester	HMDB
Phenylacetic acid, ethyl ester	HMDB
Ethyl 2-phenylacetic acid	Generator
EPhA ester	MeSH
Ethyl phenylacetate	MeSH

Chemical Formula

C₁₀H₁₂O₂

Average Molecular Mass

164.201 g/mol

Monoisotopic Mass

164.084 g/mol

CAS Registry Number

101-97-3

IUPAC Name

ethyl 2-phenylacetate

Traditional Name

ethyl phenylacetate

SMILES

CCOC(=O)CC1=CC=CC=C1

InChI Identifier

InChI=1S/C10H12O2/c1-2-12-10(11)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3

InChI Key

DULCUDSUACXJJC-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.37 g/L	ALOGPS
logP	2.48	ALOGPS
logP	2.11	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	46.88 m³·mol⁻¹	ChemAxon
Polarizability	17.95 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9100000000-b8f8cdaf8ff8f6a5959b	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9300000000-e27e1342447ce663669f	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-014l-6900000000-3a6c958ac8e16909ea78	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9100000000-4f677bc70cc721a1e807	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-655799636a95857d47a0	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-8ded0cba19ae20da2ad4	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9100000000-a6bc1d1b1fcb210375ef	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9100000000-95ebd9a41c4a5c677094	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9100000000-b8f8cdaf8ff8f6a5959b	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9300000000-e27e1342447ce663669f	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-014l-6900000000-3a6c958ac8e16909ea78	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9100000000-4f677bc70cc721a1e807	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-655799636a95857d47a0	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-8ded0cba19ae20da2ad4	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9100000000-a6bc1d1b1fcb210375ef	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9100000000-95ebd9a41c4a5c677094	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9000000000-2358189a4981ae85f214	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-1900000000-ef4293b141e8295baf95	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-5900000000-6ecbee0ab5464ff04cfc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9200000000-7aac25d61410bf1a9346	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03xr-1900000000-3ab92d6c033662511c79	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-02t9-5900000000-d7cd94467cd64f76eb5d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014l-9600000000-9f596e763d00848dec57	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014l-6900000000-dcd222b04f578954195c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9100000000-fd34669e3b09379d8a41	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9100000000-93f6cadf90feb819ccba	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9100000000-763aa9b2630415e4214a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014l-5900000000-8d4c3d270b20942bee86	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-07f017533d580bd833cc	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0006-9000000000-8a2e389bc8a7bee37102	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0032618

FooDB ID

FDB010560

Phenol Explorer ID

Not Available

KNApSAcK ID

C00050456

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

13885245

ChEBI ID

Not Available

PubChem Compound ID

7590

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

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.

ETHYL PHENYLACETATE (CHEM005691)

Structure for CHEM005691: ETHYL PHENYLACETATE