ContaminantDB: PHENETHYL BENZOATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:21:50 UTC

Update Date

2016-11-09 01:09:52 UTC

Accession Number

CHEM007139

Identification

Common Name

PHENETHYL BENZOATE

Class

Small Molecule

Description

A benzoate ester resulting from the formal condensation of the carboxy group of benzoic acid with the hydroxy group of 2-phenylethanol.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Benzoic acid 2-phenylethyl ester	ChEBI
Benzoic acid phenethyl ester	ChEBI
Benzoic acid, 2-phenylethyl ester	ChEBI
Benzoic acid, phenethyl ester	ChEBI
Benzyl carbinyl benzoate	ChEBI
Benzylcarbinyl benzoate	ChEBI
Phenethyl alcohol, benzoate	ChEBI
Phenylethyl benzoate	ChEBI
Benzoate 2-phenylethyl ester	Generator
Benzoate phenethyl ester	Generator
Benzoate, 2-phenylethyl ester	Generator
Benzoate, phenethyl ester	Generator
Benzyl carbinyl benzoic acid	Generator
Benzylcarbinyl benzoic acid	Generator
Phenethyl alcohol, benzoic acid	Generator
Phenylethyl benzoic acid	Generator
2-Phenylethyl benzoic acid	Generator
2-Fenylethylester kyseliny benzoove	HMDB
2-Phenylethyl benzoate, 9ci	HMDB
beta-Phenethyl benzoate	HMDB
beta-Phenylethyl benzoate	HMDB
FEMA 2860	HMDB
Phenethyl benzoate	HMDB
Phenethylbenzoate	HMDB
Phenylethylbenzoic acid	HMDB

Chemical Formula

C₁₅H₁₄O₂

Average Molecular Mass

226.271 g/mol

Monoisotopic Mass

226.099 g/mol

CAS Registry Number

94-47-3

IUPAC Name

2-phenylethyl benzoate

Traditional Name

2-phenylethyl benzoate

SMILES

O=C(OCCC1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C15H14O2/c16-15(14-9-5-2-6-10-14)17-12-11-13-7-3-1-4-8-13/h1-10H,11-12H2

InChI Key

OSORMYZMWHVFOZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Benzoate ester
Benzoyl
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

a small molecule (CPD-12217 )

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	0.0076 g/L	ALOGPS
logP	3.86	ALOGPS
logP	3.99	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Basic)	-6.9	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	5	ChemAxon
Refractivity	67.45 m³·mol⁻¹	ChemAxon
Polarizability	25.27 Å³	ChemAxon
Number of Rings	2	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)	splash10-0udi-4900000000-47ec2ba2cea1fcfe861f	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0udi-4900000000-47ec2ba2cea1fcfe861f	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-8900000000-d989cb75436c7bb68af9	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	splash10-056r-0690000000-125947ae36dcad3a1dc4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0910000000-134e8f40597cacccb249	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-6900000000-da512814836c53609701	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0490000000-abd5484986085eb0f684	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00fr-2920000000-2411317c0ade17452b67	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fb9-9700000000-a5fc3483f7c0f1516c84	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0920000000-da4ddafb3dd6d5fcc1b3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-4900000000-d892c819d5644925b54c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6r-9700000000-10a42656893b123b2097	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0190000000-5ba788c974ba03089830	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00b9-9400000000-b83ca00e9a7a0df0b8a7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-88efe8a01d6b816df1b1	Spectrum