Showing Compound Ethyl pentanoate (FDB020019)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:44 UTC

Update date

2019-11-26 03:18:20 UTC

Primary ID

FDB020019

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Ethyl pentanoate

Description

Present in wines, Bantu beer, sake, honey, apple, banana, morello cherry, guava and other fruits. Flavouring agent Ethyl pentanoate, also commonly known as ethyl valerate, is an organic compound used in flavors. It is an ester with the molecular formula C7H14O2. This colourless liquid is poorly soluble in water but miscible with organic solvents. Ethyl pentanoate is found in many foods, some of which are sweet bay, pomes, apple, and spearmint.

CAS Number

539-82-2

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Ethyl pentanoic acid	Generator
Ethyl N-valerate	HMDB
Ethyl valerate	HMDB
Ethyl valerianate	HMDB
FEMA 2462	HMDB
N-Valeric acid ethyl ester	HMDB
Pentanoic acid, ethyl ester	HMDB
Valeric acid, ethyl ester	HMDB
Valeric acid, ethyl ester (8ci)	HMDB
Ethyl n-valerate	biospider
Ethyl pentanoate	db_source
N-valeric acid ethyl ester	biospider
Valeric acid, ethyl ester (8CI)	biospider

Predicted Properties

Property	Value	Source
Water Solubility	3.71 g/L	ALOGPS
logP	2.36	ALOGPS
logP	1.87	ChemAxon
logS	-1.6	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	35.99 m³·mol⁻¹	ChemAxon
Polarizability	15.41 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C7H14O2

IUPAC name

ethyl pentanoate

InChI Identifier

InChI=1S/C7H14O2/c1-3-5-6-7(8)9-4-2/h3-6H2,1-2H3

InChI Key

ICMAFTSLXCXHRK-UHFFFAOYSA-N

Isomeric SMILES

CCCCC(=O)OCC

Average Molecular Weight

130.1849

Monoisotopic Molecular Weight

130.099379692

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
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Fungi:

Yeast

Biological location:

Biofluid and excreta:

Subcellular:

Cell and elements:

Extracellular

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

Property	Value	Reference
Physical state	Liquid
Physical Description	Not Available
Mass Composition	C 64.58%; H 10.84%; O 24.58%	DFC
Melting Point	-91.2 oC
Boiling Point	Bp 145.1°	DFC
Experimental Water Solubility	2.21 mg/mL at 25 oC	SUZUKI,T (1991)
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	d204 0.87	DFC
Refractive Index	n20D 1.4004	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Ethyl pentanoate, non-derivatized, GC-MS Spectrum	splash10-002r-9000000000-0f14f9667756ca3a3845	Spectrum
GC-MS	Ethyl pentanoate, non-derivatized, GC-MS Spectrum	splash10-002r-9000000000-909ffa0990cafcc628c8	Spectrum
GC-MS	Ethyl pentanoate, non-derivatized, GC-MS Spectrum	splash10-002r-9000000000-0f14f9667756ca3a3845	Spectrum
GC-MS	Ethyl pentanoate, non-derivatized, GC-MS Spectrum	splash10-002r-9000000000-909ffa0990cafcc628c8	Spectrum
Predicted GC-MS	Ethyl pentanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a70-9100000000-8d3741c06f5b20364a08	Spectrum
Predicted GC-MS	Ethyl 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	splash10-001i-5900000000-0fdcc307bdfc2bdf2855	2016-06-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001c-9200000000-535d9a91dc7127363a27	2016-06-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-84e69547e228006e4784	2016-06-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0059-7900000000-77079675ce2667567baf	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-003r-9300000000-d0c39c22abb963283841	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0537-9000000000-426aaa4c2c367b7b1f0e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-9000000000-1fe8bbf8f6ab17ae0b2b	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9000000000-a5c34082e36c82e53c69	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9000000000-05d86781fdecacc18824	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0k9l-9200000000-084afb4dd6dd0267d6f9	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-9000000000-98ca2020a9a322ab1bf0	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-cbb97228180fdc63d424	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

10420

ChEMBL ID

CHEMBL47483

KEGG Compound ID

Not Available

Pubchem Compound ID

10882

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB40297

CRC / DFC (Dictionary of Food Compounds) ID

CTS63-D:MJP66-F

EAFUS ID

1319

Dr. Duke ID

ETHYL-N-VALERATE|ETHYL-VALERATE|ETHYL-PENTANOATE

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

539-82-2

GoodScent ID

rw1000701

SuperScent ID

Not Available

Wikipedia ID

Ethyl_pentanoate

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Descriptor	ID	Definition	Reference
flavor	48318	A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.	DUKE

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
yeast	Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
fruit	Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
sweet	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.
apple	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pineapple	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
tropical	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.