Showing Compound Ethyl decanoate (FDB002986)

Record Information

Version

1.0

Creation date

2010-04-08 22:05:36 UTC

Update date

2019-11-26 02:58:17 UTC

Primary ID

FDB002986

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Ethyl decanoate

Description

Ethyl decanoate, also known as ethyl caprate or ethyl capric 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 significant number of articles have been published on Ethyl decanoate.

CAS Number

110-38-3

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Capric acid ethyl ester	ChEBI
Decanoic acid ethyl ester	ChEBI
Ethyl caprate	ChEBI
Caprate ethyl ester	Generator
Decanoate ethyl ester	Generator
Ethyl capric acid	Generator
Ethyl decanoic acid	Generator
Capric acid, ethyl ester	HMDB
Decanoic acid, ethyl ester	HMDB
Ethyl caprinate	HMDB
Ethyl decylate	HMDB
Ethyl ester OF decanoic acid	HMDB
Ethyl N-decanoate	HMDB
FEMA 2432	HMDB
N-Capric acid ethyl ester	HMDB
Ethyl decanoate	db_source
Ethyl ester of decanoic acid	biospider
Ethyl n-decanoate	biospider
N-capric acid ethyl ester	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.0068 g/L	ALOGPS
logP	5	ALOGPS
logP	4.09	ChemAxon
logS	-4.5	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	10	ChemAxon
Refractivity	59 m³·mol⁻¹	ChemAxon
Polarizability	25.7 Å³	ChemAxon
Number of Rings	0	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

C12H24O2

IUPAC name

ethyl decanoate

InChI Identifier

InChI=1S/C12H24O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h3-11H2,1-2H3

InChI Key

RGXWDWUGBIJHDO-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCCCCC(=O)OCC

Average Molecular Weight

200.3178

Monoisotopic Molecular Weight

200.177630012

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:87430 )
Wax monoesters (LMFA07010455 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Plant:

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

Biological role:

Industrial application:

Food and nutrition:

Flavoring agent

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Liquid
Physical Description	Not Available
Mass Composition	C 71.95%; H 12.08%; O 15.97%	DFC
Melting Point	-20 oC
Boiling Point	Bp13 122-124°	DFC
Experimental Water Solubility	0.0159 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	d15.54 0.87	DFC
Refractive Index	n20D 1.4260	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Ethyl decanoate, non-derivatized, GC-MS Spectrum	splash10-000i-9200000000-ccb786480bd2de37f0dc	Spectrum
GC-MS	Ethyl decanoate, non-derivatized, GC-MS Spectrum	splash10-0udi-1290000000-37975ad9cde087e040df	Spectrum
GC-MS	Ethyl decanoate, non-derivatized, GC-MS Spectrum	splash10-000l-9100000000-7ac6d7b76bef37c40833	Spectrum
GC-MS	Ethyl decanoate, non-derivatized, GC-MS Spectrum	splash10-000i-9200000000-ccb786480bd2de37f0dc	Spectrum
GC-MS	Ethyl decanoate, non-derivatized, GC-MS Spectrum	splash10-0udi-1290000000-37975ad9cde087e040df	Spectrum
GC-MS	Ethyl decanoate, non-derivatized, GC-MS Spectrum	splash10-000l-9100000000-7ac6d7b76bef37c40833	Spectrum
Predicted GC-MS	Ethyl decanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-004i-9600000000-5fe116b487c203d45d83	Spectrum
Predicted GC-MS	Ethyl decanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Ethyl decanoate, 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	splash10-0udi-1790000000-cd620c14b4c3c091d225	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4j-6910000000-a9e6d0864be8e38ef8f9	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9100000000-535125f79d8c72b6d5c1	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0f6t-1900000000-70ce00775c92ca4d0160	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0f6t-3900000000-ec1ba186e5d035a55365	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0kbg-9400000000-02ea8fcb4cbc4786a674	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-cbe3fd2a47620f133a4d	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udr-0900000000-fc75ab591352f4815197	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9200000000-fee3c63ecd66d0262d8e	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0pb9-9310000000-5a84eeb918bb0ac53e20	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05fu-9000000000-9a372987e4fc25cab87b	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-ff04078737b4d27e3525	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

7757

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

8048

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB30998

CRC / DFC (Dictionary of Food Compounds) ID

HCQ58-J:CPS65-D

EAFUS ID

1167

Dr. Duke ID

DECANOIC-ACID-ETHYL-ESTER|ETHYL-DECANOATE|ETHYL-CAPRATE

BIGG ID

Not Available

KNApSAcK ID

C00035611

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

110-38-3

GoodScent ID

rw1015411

SuperScent ID

8048

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