Showing Compound Ethyl oleate (FDB012859)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:24 UTC

Update date

2019-11-26 03:07:46 UTC

Primary ID

FDB012859

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Ethyl oleate

Description

Ethyl oleate, also known as ethyl oleic 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 oleate.

CAS Number

111-62-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Ethyl oleic acid	Generator
(Z)-9-Octadecenoic acid ethyl ester	HMDB
9-Octadecenoic acid (Z)-, ethyl ester	HMDB
Elaidic acid ethyl ester	HMDB
Ethyl (9Z)-9-octadecenoate	HMDB
Ethyl cis-9-octadecenoate	HMDB
Ethyl Z-9-octadecenoate	HMDB
FEMA 2450	HMDB
Oleic acid ethyl ester	HMDB
Ethyl oleate	db_source

Predicted Properties

Property	Value	Source
Water Solubility	2.2e-05 g/L	ALOGPS
logP	8.16	ALOGPS
logP	7.29	ChemAxon
logS	-7.2	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	17	ChemAxon
Refractivity	96.92 m³·mol⁻¹	ChemAxon
Polarizability	41.8 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C20H38O2

IUPAC name

ethyl (9E)-octadec-9-enoate

InChI Identifier

InChI=1S/C20H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h11-12H,3-10,13-19H2,1-2H3/b12-11+

InChI Key

LVGKNOAMLMIIKO-VAWYXSNFSA-N

Isomeric SMILES

CCCCCCCC\C=C\CCCCCCCC(=O)OCC

Average Molecular Weight

310.5145

Monoisotopic Molecular Weight

310.28718046

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:

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 - Experimental

Property	Value	Reference
Physical state	Liquid
Physical Description	Not Available
Mass Composition	C 77.36%; H 12.33%; O 10.30%	DFC
Melting Point	-32 oC
Boiling Point	Bp151 216-217°	DFC
Experimental Water Solubility	Not Available
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	d20 0.87	DFC
Refractive Index	n20D 1.4515	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Ethyl oleate, non-derivatized, GC-MS Spectrum	splash10-0udi-9310000000-09258099745f0ed4ee7d	Spectrum
GC-MS	Ethyl oleate, non-derivatized, GC-MS Spectrum	splash10-0udi-9310000000-09258099745f0ed4ee7d	Spectrum
Predicted GC-MS	Ethyl oleate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0kts-4790000000-b8ac12263c8a2335c308	Spectrum
Predicted GC-MS	Ethyl oleate, 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	splash10-03di-1179000000-b8150ed46b6787b04ea3	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-02g2-6591000000-96a12d45ca808758485a	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kf-9830000000-273defed8a72312427f1	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0bt9-1069000000-ab88912a0d39dbcb4b28	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-08fs-5093000000-a014d9c80189c6faac52	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052p-9050000000-99b1b1781e305d1f8eea	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-3289000000-a0053e1896fa156967bc	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-07vj-9531000000-5df584a9282dc2d34ad1	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9100000000-4c209b6ad923ce3d8c96	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0094000000-17b5f218fc28b0ecf584	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-2091000000-cf990ca8c6f6662bc54e	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9120000000-49bf5a0d3233aa63e066	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

4516584

ChEMBL ID

Not Available

KEGG Compound ID

C03425

Pubchem Compound ID

5364430

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB34451

CRC / DFC (Dictionary of Food Compounds) ID

BGT64-L:HMN63-K

EAFUS ID

1289

Dr. Duke ID

OLEIC-ACID-ETHYL-ESTER|ETHYL-OLEATE

BIGG ID

Not Available

KNApSAcK ID

C00030760

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1023041

SuperScent ID

Not Available

Wikipedia ID

Ethyl_oleate

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
calcium antagonist	48706	Substance that attaches to and blocks cell receptors that normally bind naturally occurring substances.	DUKE
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
fatty	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
oily	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
dairy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
milky	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.
tallow	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.