Showing Compound Ethyl 2-decenoate (FDB016351)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:23 UTC

Update date

2019-11-26 03:13:06 UTC

Primary ID

FDB016351

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Ethyl 2-decenoate

Description

Ethyl 2-decenoate 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 2-decenoate.

CAS Number

7367-88-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(e)-Ethyl 2-decenoate	HMDB
2-Decenoic acid, ethyl ester, (2E)-	biospider
2-Decenoic acid, ethyl ester, (E)-	biospider
Ethyl (e)-2-decenoate	HMDB
Ethyl (E)-2-decenoate	biospider
Ethyl 2-decenoate	db_source
Ethyl 2-decenoate, (E)-	biospider
Ethyl 2-decenoic acid	Generator
Ethyl ester(2E)-2-decenoic acid	HMDB
Ethyl ester(2e)-2-decenoic acid	HMDB

Showing 1 to 10 of 15 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.007 g/L	ALOGPS
logP	4.98	ALOGPS
logP	4.32	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Basic)	-6.8	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	9	ChemAxon
Refractivity	60.09 m³·mol⁻¹	ChemAxon
Polarizability	24.61 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

C12H22O2

IUPAC name

ethyl (2E)-dec-2-enoate

InChI Identifier

InChI=1S/C12H22O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h10-11H,3-9H2,1-2H3/b11-10+

InChI Key

GNJARWZWODMTDR-ZHACJKMWSA-N

Isomeric SMILES

CCCCCCC\C=C\C(=O)OCC

Average Molecular Weight

198.3019

Monoisotopic Molecular Weight

198.161979948

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
Alpha,beta-unsaturated carboxylic ester
Enoate 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:87324 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

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	Bp15 130-132°	DFC
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 72.68%; H 11.18%; O 16.14%	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
Predicted GC-MS	Ethyl 2-decenoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-004i-9500000000-41ea839c1f4719b01651	Spectrum
Predicted GC-MS	Ethyl 2-decenoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Ethyl 2-decenoate, 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	splash10-0002-1900000000-c31a53ffd745f49f4a75	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0nmj-5900000000-b47eb3a8a4e396ad7e00	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9100000000-36d809067f966c8b2e41	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0f6t-1900000000-34bad8f0447640619081	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0f6t-3900000000-a8e9b487a760e5b8c681	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f95-9600000000-a3af8a48a074d003731d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-439955a7a2adba8f9d88	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fdk-1900000000-9e708b545d1d593d2cd8	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9200000000-fb876f81da1765ea868a	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0k9t-9500000000-c9fff8066babb3c6f179	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4m-9100000000-b684a083e84518e25d3a	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-c4cde0c7dfd92671abd3	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

4576425

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

5463904

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB37329

CRC / DFC (Dictionary of Food Compounds) ID

CPT25-W:KQV36-B

EAFUS ID

1169

Dr. Duke ID

Not Available

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

rw1029361

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

Pear	Expected but not quantified	Not Available	D. E. Heinz and W. C. Jennings. Volatile components of Bartlett Pear. V. Journal of Food Sci., 1966, 31(1), 69-80

Showing 1 to 1 of 1 entries

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