ContaminantDB: PHENETHYL PHENYLACETATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:21:57 UTC

Update Date

2016-11-09 01:09:52 UTC

Accession Number

CHEM007151

Identification

Common Name

PHENETHYL PHENYLACETATE

Class

Small Molecule

Description

Phenethyl phenylacetate is found in linden. Phenethyl phenylacetate is an imitation fruit flavouring ingredien

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
Phenethyl phenylacetic acid	Generator
1-Phenylethyl phenylacetate	HMDB
2-Phenylethyl alpha -toluate	HMDB
2-Phenylethyl alpha-toluate	HMDB
2-Phenylethyl benzeneacetate	HMDB
2-Phenylethyl phenylacetate	HMDB
Acetic acid, phenyl-, phenethyl ester	HMDB
alpha -Toluate	HMDB
Benzeneacetic acid, 2-phenylethyl ester	HMDB
Benzyl carbinyl phenylacetate	HMDB
Benzylcarbinyl alpha -toluate	HMDB
Benzylcarbinyl alpha-toluate	HMDB
Benzylcarbinyl phenylacetate	HMDB
beta -Phenylethyl phenylacetate	HMDB
beta-Phenylethyl phenylacetate	HMDB
FEMA 2866	HMDB
Phenethyl alpha -toluate	HMDB
Phenethyl alpha-toluate	HMDB
Phenylacetic acid, 2-phenylethyl ester	HMDB
Phenylacetic acid, phenethyl ester	HMDB
Phenylethyl phenylacetate	HMDB
2-Phenylethyl 2-phenylacetic acid	Generator

Chemical Formula

C₁₆H₁₆O₂

Average Molecular Mass

240.297 g/mol

Monoisotopic Mass

240.115 g/mol

CAS Registry Number

102-20-5

IUPAC Name

2-phenylethyl 2-phenylacetate

Traditional Name

2-phenylethyl 2-phenylacetate

SMILES

O=C(CC1=CC=CC=C1)OCCC1=CC=CC=C1

InChI Identifier

InChI=1S/C16H16O2/c17-16(13-15-9-5-2-6-10-15)18-12-11-14-7-3-1-4-8-14/h1-10H,11-13H2

InChI Key

ZOZIRNMDEZKZHM-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	0.0037 g/L	ALOGPS
logP	3.98	ALOGPS
logP	3.77	ChemAxon
logS	-4.8	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	6	ChemAxon
Refractivity	71.5 m³·mol⁻¹	ChemAxon
Polarizability	27.06 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
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9100000000-a76f4bc6bd89012b376a	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	splash10-0006-0790000000-68c03babc02eb30cea69	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0aor-0910000000-5a141b839856d468a229	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ar3-8910000000-dfa56d5059bd534d932f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00kr-0970000000-469d21479b4bf27da048	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kr-2910000000-fb0ee669adfdc8671c65	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014u-8900000000-e1e358b493bb99bb53a8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052f-0890000000-5d2adb0f2c6f2b539df3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0abc-4900000000-0eac4734e89a642211f0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9200000000-64f45e71bfacaa3dab7d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-1190000000-e4a3ca2778c7b74f7634	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9320000000-bcc956a5c396cdd3734b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-83386ad3a19b980afab0	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

HMDB0035009

FooDB ID

FDB013613

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

7319

ChEBI ID

Not Available

PubChem Compound ID

7601

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.

PHENETHYL PHENYLACETATE (CHEM007151)

Structure for CHEM007151: PHENETHYL PHENYLACETATE