ContaminantDB: 2-Phenylethyl acetate

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

Record Information

Version

1.0

Creation Date

2016-05-22 04:47:18 UTC

Update Date

2016-11-09 01:15:42 UTC

Accession Number

CHEM017967

Identification

Common Name

2-Phenylethyl acetate

Class

Small Molecule

Description

The acetate ester of 2-phenylethanol.

Contaminant Sources

FooDB Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Phenethyl acetate	ChEBI
Acetic acid beta-phenylethyl ester	ChEBI
Acetic acid, 2-phenylethyl ester	ChEBI
Acetic acid, phenethyl ester	ChEBI
Benzylcarbinyl acetate	ChEBI
beta-Phenethyl acetate	ChEBI
beta-Phenylethyl acetate	ChEBI
Phenethyl alcohol, acetate	ChEBI
2-Phenethyl acetic acid	Generator
Acetate b-phenylethyl ester	Generator
Acetate beta-phenylethyl ester	Generator
Acetate β-phenylethyl ester	Generator
Acetic acid b-phenylethyl ester	Generator
Acetic acid β-phenylethyl ester	Generator
Acetate, 2-phenylethyl ester	Generator
Acetate, phenethyl ester	Generator
Benzylcarbinyl acetic acid	Generator
b-Phenethyl acetate	Generator
b-Phenethyl acetic acid	Generator
beta-Phenethyl acetic acid	Generator
Β-phenethyl acetate	Generator
Β-phenethyl acetic acid	Generator
b-Phenylethyl acetate	Generator
b-Phenylethyl acetic acid	Generator
beta-Phenylethyl acetic acid	Generator
Β-phenylethyl acetate	Generator
Β-phenylethyl acetic acid	Generator
Phenethyl alcohol, acetic acid	Generator
2-Phenylethyl acetic acid	Generator
2-Phenylethyl acetate, 9ci	HMDB
Acetic acid beta -phenylethyl ester	HMDB
beta -Phenethyl acetate	HMDB
beta -Phenylethyl acetate	HMDB
Ethanol, 2-phenyl-, acetate	HMDB
FEMA 2857	HMDB
Phenethyl acetate	HMDB
Phenylethyl acetate	HMDB
Phenylethyl acetate-beta	HMDB
2-Phenylethyl acetate	ChEBI
Phenethyl acetic acid	Generator

Chemical Formula

C₁₀H₁₂O₂

Average Molecular Mass

164.201 g/mol

Monoisotopic Mass

164.084 g/mol

CAS Registry Number

103-45-7

IUPAC Name

2-phenylethyl acetate

Traditional Name

phenethyl acetate

SMILES

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

InChI Identifier

InChI=1S/C10H12O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3

InChI Key

MDHYEMXUFSJLGV-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

acetate ester (CHEBI:31988 )

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	0.18 g/L	ALOGPS
logP	2.38	ALOGPS
logP	1.94	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Basic)	-7	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	46.78 m³·mol⁻¹	ChemAxon
Polarizability	18.16 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)	splash10-0a4l-9700000000-7f41ba98b537cb7cccbb	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4l-7900000000-952d038ccd29fcd2a3f2	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0udl-9700000000-b8614ae98ed2ee102473	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0f6x-9600000000-aeee3186e3cf069e2ea0	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0udi-4900000000-4c2bc6e2ddf9cc5d80cd	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4l-9700000000-7f41ba98b537cb7cccbb	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4l-7900000000-952d038ccd29fcd2a3f2	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0udl-9700000000-b8614ae98ed2ee102473	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0f6x-9600000000-aeee3186e3cf069e2ea0	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0udi-4900000000-4c2bc6e2ddf9cc5d80cd	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9300000000-5097518360999245ecf3	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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-1900000000-95adbd07b943670352f6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-1900000000-ddb144347ea8c19f00e7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6r-9700000000-dac196c84ec44ca106d8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-1900000000-95adbd07b943670352f6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-1900000000-ddb144347ea8c19f00e7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6r-9700000000-dac196c84ec44ca106d8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-4900000000-5c4930d450c32572502a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9300000000-395f138ac9ca21cc8e7e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9100000000-44e8d7eea55edf0201a4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-4900000000-5c4930d450c32572502a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9300000000-395f138ac9ca21cc8e7e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9100000000-44e8d7eea55edf0201a4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-9000000000-c01bbbf5bed889264ddb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-1b234ce3a2fda0adcf5e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9000000000-f251b49599f6045e682a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-1900000000-a0fc8ff6174f0b2b0919	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-5900000000-a85cf40ee4556e18728f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002f-9200000000-c9f467b09ec0ef6a5412	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum