ContaminantDB: ETHYL TRANS-2-DECENOATE

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:03:56 UTC

Update Date

2016-11-09 01:09:34 UTC

Accession Number

CHEM005576

Identification

Common Name

ETHYL TRANS-2-DECENOATE

Class

Small Molecule

Description

A fatty acid ethyl ester obtained by the formal condensation of trans-2-decenoic acid with ethanol.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
trans-2-Decenoic acid ethyl ester	ChEBI
trans-2-Decenoate ethyl ester	Generator
Ethyl 2-decenoic acid	Generator
(e)-Ethyl 2-decenoate	HMDB
Ethyl (e)-2-decenoate	HMDB
Ethyl ester(2E)-2-decenoic acid	HMDB
Ethyl ester(e)-2-decenoic acid	HMDB
Ethyl trans-2-decenoate	HMDB
FEMA 3641	HMDB

Chemical Formula

C₁₂H₂₂O₂

Average Molecular Mass

198.302 g/mol

Monoisotopic Mass

198.162 g/mol

CAS Registry Number

7367-88-6

IUPAC Name

ethyl (2E)-dec-2-enoate

Traditional Name

ethyl (2E)-dec-2-enoate

SMILES

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

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

Chemical Taxonomy

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 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

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	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-9500000000-41ea839c1f4719b01651	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-1900000000-c31a53ffd745f49f4a75	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0nmj-5900000000-b47eb3a8a4e396ad7e00	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9100000000-36d809067f966c8b2e41	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0f6t-1900000000-34bad8f0447640619081	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0f6t-3900000000-a8e9b487a760e5b8c681	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f95-9600000000-a3af8a48a074d003731d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-439955a7a2adba8f9d88	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fdk-1900000000-9e708b545d1d593d2cd8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9200000000-fb876f81da1765ea868a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0k9t-9500000000-c9fff8066babb3c6f179	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4m-9100000000-b684a083e84518e25d3a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-c4cde0c7dfd92671abd3	Spectrum