Showing Compound Phenethyl phenylacetate (FDB013613)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:49 UTC

Update date

2019-11-26 03:08:43 UTC

Primary ID

FDB013613

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Phenethyl phenylacetate

Description

Phenethyl phenylacetate 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. Phenethyl phenylacetate is a sweet, balsam, and floral tasting compound. Phenethyl phenylacetate has been detected, but not quantified in, lindens (Tilia). This could make phenethyl phenylacetate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Phenethyl phenylacetate.

CAS Number

102-20-5

Structure

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

Synonyms

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Synonym	Source
1-Phenylethyl phenylacetate	HMDB
2-Phenylethyl 2-phenylacetic acid	Generator
2-Phenylethyl alpha -toluate	HMDB
2-Phenylethyl alpha-toluate	HMDB
2-Phenylethyl benzeneacetate	HMDB
2-Phenylethyl phenylacetate	HMDB
2-Phenylethyl α-toluate	biospider
Acetic acid, phenyl-, phenethyl ester	HMDB
alpha -Toluate	HMDB
Benzeneacetic acid, 2-phenylethyl ester	HMDB

Showing 1 to 10 of 29 entries

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	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C16H16O2

IUPAC name

2-phenylethyl 2-phenylacetate

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

Isomeric SMILES

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

Average Molecular Weight

240.297

Monoisotopic Molecular Weight

240.115029756

Classification

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

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Subcellular:

Source:

Food

Biological:

Plant

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp28 210°	DFC
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 79.97%; H 6.71%; O 13.32%	DFC
Melting Point	Mp 28°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Phenethyl phenylacetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9100000000-a76f4bc6bd89012b376a	Spectrum
Predicted GC-MS	Phenethyl phenylacetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Phenethyl phenylacetate, 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	splash10-0006-0790000000-68c03babc02eb30cea69	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0aor-0910000000-5a141b839856d468a229	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ar3-8910000000-dfa56d5059bd534d932f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00kr-0970000000-469d21479b4bf27da048	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kr-2910000000-fb0ee669adfdc8671c65	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014u-8900000000-e1e358b493bb99bb53a8	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052f-0890000000-5d2adb0f2c6f2b539df3	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0abc-4900000000-0eac4734e89a642211f0	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9200000000-64f45e71bfacaa3dab7d	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-1190000000-e4a3ca2778c7b74f7634	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9320000000-bcc956a5c396cdd3734b	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-83386ad3a19b980afab0	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

7319

ChEMBL ID

CHEMBL3183441

KEGG Compound ID

Not Available

Pubchem Compound ID

7601

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB35009

CRC / DFC (Dictionary of Food Compounds) ID

FDG02-B:JFO83-U

EAFUS ID

2972

Dr. Duke ID

2-PHENYLETHYLPHENYLACETATE

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

rw1010111

SuperScent ID

7601

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Linden	Expected but not quantified	Not Available	DUKE

Showing 1 to 1 of 1 entries

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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Flavor	Citations
balsam	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
floral	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
honey	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
hyacinth	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
rose	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.