Showing Compound 2-Phenylethyl propanoate (FDB013618)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:49 UTC

Update date

2019-11-26 03:08:44 UTC

Primary ID

FDB013618

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-Phenylethyl propanoate

Description

2-Phenylethyl propanoate 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. 2-Phenylethyl propanoate is a balsam, floral, and fruity tasting compound. 2-Phenylethyl propanoate has been detected, but not quantified in, several different foods, such as alcoholic beverages, ceylon cinnamons (Cinnamomum verum), fruits, milk and milk products, and nuts. This could make 2-phenylethyl propanoate a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 2-Phenylethyl propanoate.

CAS Number

122-70-3

Structure

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

Synonyms

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Synonym	Source
2-Phenethyl propionate	HMDB
2-Phenethylpropionate	HMDB
2-Phenyl ethyl propanoate	HMDB
2-Phenylethanol, propanoate	HMDB
2-Phenylethyl propanoate	db_source
2-Phenylethyl propanoic acid	Generator
2-Phenylethyl propionate	HMDB
Benzylcarbinyl propionate	HMDB
beta -Phenylethyl propionate	HMDB
beta-Phenylethyl propionate	HMDB

Showing 1 to 10 of 30 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.1 g/L	ALOGPS
logP	2.8	ALOGPS
logP	2.64	ChemAxon
logS	-3.2	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	5	ChemAxon
Refractivity	51.41 m³·mol⁻¹	ChemAxon
Polarizability	20.18 Å³	ChemAxon
Number of Rings	1	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

C11H14O2

IUPAC name

2-phenylethyl propanoate

InChI Identifier

InChI=1S/C11H14O2/c1-2-11(12)13-9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3

InChI Key

HVGZQCSMLUDISR-UHFFFAOYSA-N

Isomeric SMILES

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

Average Molecular Weight

178.2277

Monoisotopic Molecular Weight

178.099379692

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:

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp 244°	DFC
Charge	Not Available
Density	d2525 1.012	DFC
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 74.13%; H 7.92%; O 17.95%	DFC
Melting Point	< 25 oC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	2-Phenylethyl propanoate, non-derivatized, GC-MS Spectrum	splash10-0zfr-9800000000-234d53df7898caf22a51	Spectrum
GC-MS	2-Phenylethyl propanoate, non-derivatized, GC-MS Spectrum	splash10-0zfr-9800000000-234d53df7898caf22a51	Spectrum
Predicted GC-MS	2-Phenylethyl propanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-054o-9200000000-ee8c4a5397d243c35040	Spectrum
Predicted GC-MS	2-Phenylethyl propanoate, 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	splash10-056r-3900000000-5bc88c7a39ef259c07ad	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-6900000000-e5f084861f9942ced6fa	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6r-9300000000-9ef3b5833a6f505b51f6	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-056r-7900000000-f5ce0fd30ad0a24326bf	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05fr-9200000000-6ecc75f6312c3747ddbf	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-e3e68fb2729c5b9aebb8	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9000000000-a18665b48b96b6efae4c	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9000000000-9c5cbfe3ebac90be0161	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-9000000000-e577c6aa8ecccc953bfb	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-1900000000-29d7f396fe2571e76b81	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052f-9500000000-64371c6dd4cc2eb7d719	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6u-9700000000-07011da2843a2936fa67	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

28965

ChEMBL ID

CHEMBL1867360

KEGG Compound ID

Not Available

Pubchem Compound ID

31225

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB35013

CRC / DFC (Dictionary of Food Compounds) ID

HDT74-H:JFP33-K

EAFUS ID

2973

Dr. Duke ID

2-PHENYLETHYL-PROPIONATE

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

rw1012691

SuperScent ID

Not Available

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

Ceylon cinnamon	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.
fruity	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.
red rose	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
styrax	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.