Showing Compound Ethyl hexanoate (FDB019921)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:41 UTC

Update date

2019-11-26 03:18:04 UTC

Primary ID

FDB019921

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Ethyl hexanoate

Description

Ethyl hexanoate, also known as ethyl caproate or ethyl hexoic acid, 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 Ethyl hexanoate.

CAS Number

123-66-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Caproic acid ethyl ester	ChEBI
Ethyl caproate	ChEBI
Ethyl ester OF hexanoic acid	ChEBI
Ethyl hexoate	ChEBI
Ethyl N-hexanoat	ChEBI
Hexanoic acid ethyl ester	ChEBI
N-Caproic acid ethyl ester	ChEBI
Caproate ethyl ester	Generator
Ethyl caproic acid	Generator
Ethyl ester OF hexanoate	Generator
Ethyl hexoic acid	Generator
Hexanoate ethyl ester	Generator
N-Caproate ethyl ester	Generator
Ethyl hexanoic acid	Generator
Acetic acid, butyl-, ethyl ester	HMDB
Caproic acid ethylester	HMDB
Capronic ether absolute	HMDB
Ethyl butyl acetate	HMDB
Ethyl butyl acetate (dot)	HMDB
Ethyl hexanoate (caproate)	HMDB
Ethyl N-hexanoate	HMDB
FEMA 2439	HMDB
Hexanoic acid, ethyl ester	HMDB
Hexanoic acid, ethyl ester, mixt. with soybean oil epoxide	HMDB
Ethyl ester of hexanoic acid	biospider
Ethyl hexanoate	db_source
Ethyl n-hexanoate	biospider
N-caproic acid ethyl ester	biospider

Predicted Properties

Property	Value	Source
Water Solubility	1.16 g/L	ALOGPS
logP	2.92	ALOGPS
logP	2.31	ChemAxon
logS	-2.1	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	6	ChemAxon
Refractivity	40.59 m³·mol⁻¹	ChemAxon
Polarizability	17.32 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

C8H16O2

IUPAC name

ethyl hexanoate

InChI Identifier

InChI=1S/C8H16O2/c1-3-5-6-7-8(9)10-4-2/h3-7H2,1-2H3

InChI Key

SHZIWNPUGXLXDT-UHFFFAOYSA-N

Isomeric SMILES

CCCCCC(=O)OCC

Average Molecular Weight

144.2114

Monoisotopic Molecular Weight

144.115029756

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

fatty acid ethyl ester (CHEBI:86055 )
Wax monoesters (LMFA07010434 )
a small molecule (CPD-10093 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Biological location:

Biofluid and excreta:

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:

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 66.63%; H 11.18%; O 22.19%	DFC
Melting Point	Mp -67.5°	DFC
Boiling Point	Bp2 27°	DFC
Experimental Water Solubility	0.629 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 1.4073	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Ethyl hexanoate, non-derivatized, GC-MS Spectrum	splash10-01rl-9000000000-c4a428f4af3678af55b5	Spectrum
GC-MS	Ethyl hexanoate, non-derivatized, GC-MS Spectrum	splash10-01tl-9000000000-b511103509087502c6df	Spectrum
GC-MS	Ethyl hexanoate, non-derivatized, GC-MS Spectrum	splash10-01rl-9000000000-c4a428f4af3678af55b5	Spectrum
GC-MS	Ethyl hexanoate, non-derivatized, GC-MS Spectrum	splash10-01tl-9000000000-b511103509087502c6df	Spectrum
Predicted GC-MS	Ethyl hexanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00fu-9000000000-3f4b554f930a16c91f85	Spectrum
Predicted GC-MS	Ethyl hexanoate, 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	splash10-0002-5900000000-1d6e0542ed766431edd9	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9200000000-ea176c85160cde938be4	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-f08ba8bdf4f45654e5e1	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0007-7900000000-58755a27868e3915af73	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9300000000-c8e3af4a4f844e662a58	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0005-9000000000-a50363e5c24481fa9a2d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9000000000-f273dbe7b19bad8e9910	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004j-9000000000-c688f81973ea98568c64	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052b-9000000000-7e778dcba6da2ac098b2	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00r7-9100000000-4e527c99ae1b67a09e91	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05fu-9000000000-26df2f6eb35fbbfa03c7	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0007-9000000000-b6c469234b2e28e58a21	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

29005

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

31265

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB40209

CRC / DFC (Dictionary of Food Compounds) ID

JJQ79-J:MGD78-H

EAFUS ID

1213

Dr. Duke ID

ETHYL-HEXANOATE|ETHYL-CAPROATE|HEXANOIC-ACID-ETHYL-ESTER

BIGG ID

Not Available

KNApSAcK ID

C00035612

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

123-66-0

GoodScent ID

rw1004811

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

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
apple peel	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.
pineapple	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
waxy	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.
banana	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
applepeel	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