Showing Compound 2-Phenylethyl pentanoate (FDB013621)

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

FDB013621

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-Phenylethyl pentanoate

Description

2-Phenylethyl pentanoate, also known as 2-phenethyl valerate or valeric acid phenethyl ester, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on 2-Phenylethyl pentanoate.

CAS Number

7460-74-4

Structure

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

Synonyms

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Synonym	Source
2-Phenethyl pentanoate	HMDB
2-Phenethyl valerate	ChEBI
2-Phenethyl valeric acid	Generator
2-Phenylethyl pentanoate	db_source
2-Phenylethyl pentanoic acid	Generator
beta-Phenylethyl valerate	HMDB
Beta-phenylethyl valerate	biospider
Pentanoic acid, 2-phenylethyl ester	HMDB
Phenethyl valerate	HMDB
Phenylethyl N-valerate	HMDB

Showing 1 to 10 of 19 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.022 g/L	ALOGPS
logP	3.82	ALOGPS
logP	3.53	ChemAxon
logS	-4	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	7	ChemAxon
Refractivity	60.61 m³·mol⁻¹	ChemAxon
Polarizability	24.34 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

C13H18O2

IUPAC name

2-phenylethyl pentanoate

InChI Identifier

InChI=1S/C13H18O2/c1-2-3-9-13(14)15-11-10-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3

InChI Key

PDGPIBIURNPBSE-UHFFFAOYSA-N

Isomeric SMILES

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

Average Molecular Weight

206.2808

Monoisotopic Molecular Weight

206.13067982

Classification

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Benzenoid
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

fatty acid ester (CHEBI:87323 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Biological location:

Biofluid and excreta:

Urine

Cell and elements:

Extracellular

Subcellular:

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp 268°	DFC
Charge	Not Available
Density	d 0.98	DFC
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 75.69%; H 8.79%; O 15.51%	DFC
Melting Point	Not Available
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 pentanoate, non-derivatized, GC-MS Spectrum	splash10-0udi-7900000000-a77ae227e5011e89cd18	Spectrum
GC-MS	2-Phenylethyl pentanoate, non-derivatized, GC-MS Spectrum	splash10-0udi-7900000000-a77ae227e5011e89cd18	Spectrum
Predicted GC-MS	2-Phenylethyl pentanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4l-9200000000-d82ea7be2908bc1f8d28	Spectrum
Predicted GC-MS	2-Phenylethyl pentanoate, 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	splash10-0a4i-6690000000-034986689a39c25aaad1	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-8910000000-47aad4e77509b72b73d1	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9300000000-3ad4c2a29f1a4009b016	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a59-8490000000-9386bf2cb479249b7e23	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0zgi-9710000000-234afca5d7350902252b	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0536-9100000000-02647213d6fc3150ea1e	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0pc0-9460000000-ce448526af66d4b434a5	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0036-9200000000-1ec707844e6f6296e838	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9000000000-c5cee43df68cb0f9bc6e	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-3900000000-7fd41a5dc3ef01537478	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9600000000-e3c25d21c97f12239f5a	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9600000000-4472cc2ca6597dced43d	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

73969

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

81964

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB35016

CRC / DFC (Dictionary of Food Compounds) ID

HDT74-H:JFP38-P

EAFUS ID

Not Available

Dr. Duke ID

2-PHENYLETHANOL-N-VALERATE

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

rw1048981

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

Processing...

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