ContaminantDB: METHYL 10-UNDECENOATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:17:48 UTC

Update Date

2016-11-09 01:09:48 UTC

Accession Number

CHEM006799

Identification

Common Name

METHYL 10-UNDECENOATE

Class

Small Molecule

Description

A fatty acid methyl ester of 10-undecenoic acid.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
10-Undecylenic acid methyl ester	ChEBI
Methyl 10-undecanoate	ChEBI
10-Undecylenate methyl ester	Generator
Methyl 10-undecanoic acid	Generator
Methyl 10-undecenoic acid	Generator
10-Hendecenoic acid, methyl ester	HMDB
10-Undecenoic acid methyl ester	HMDB
10-Undecenoic acid, methyl ester	HMDB
Methyl 10-undecenate	HMDB
Methyl ester OF 10-undecenoic acid	HMDB
Methyl undecenate	HMDB
Methyl undecenoate	HMDB
Undecenoic acid, methyl ester	HMDB
Undecylenic acid methyl ester	HMDB
Undecylenic acid, methyl ester	HMDB

Chemical Formula

C₁₂H₂₂O₂

Average Molecular Mass

198.302 g/mol

Monoisotopic Mass

198.162 g/mol

CAS Registry Number

111-81-9

IUPAC Name

methyl undec-10-enoate

Traditional Name

methyl undec-10-enoate

SMILES

COC(=O)CCCCCCCCC=C

InChI Identifier

InChI=1S/C12H22O2/c1-3-4-5-6-7-8-9-10-11-12(13)14-2/h3H,1,4-11H2,2H3

InChI Key

KISVAASFGZJBCY-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid methyl esters

Alternative Parents

Substituents

Fatty acid methyl ester
Methyl 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 methyl ester (CHEBI:87493 )

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	0.003 g/L	ALOGPS
logP	4.44	ALOGPS
logP	3.88	ChemAxon
logS	-4.8	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	58.89 m³·mol⁻¹	ChemAxon
Polarizability	24.95 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
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00m0-9200000000-050afee53e08a93ecb26	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0abc-9200000000-f1efe8e848066cb630a9	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00dj-9300000000-e0116ed5dfa3afdc94a4	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-05fu-9100000000-487cec931827f3f1b724	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00m1-9400000000-2ff1bcc56e21d64920aa	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-05fu-9100000000-e91d6f18ada053603952	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00m0-9200000000-050afee53e08a93ecb26	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0abc-9200000000-f1efe8e848066cb630a9	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00dj-9300000000-e0116ed5dfa3afdc94a4	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-05fu-9100000000-487cec931827f3f1b724	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00m1-9400000000-2ff1bcc56e21d64920aa	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-05fu-9100000000-e91d6f18ada053603952	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0as3-9500000000-f8c41f6981c790e7e958	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	splash10-00kb-0900000000-6b22d982166dcd90f14f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-017j-4900000000-7563d96539444f42e053	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05nf-9100000000-7da463380284b6068789	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-0a720c3fc9d2123611d8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kb-1900000000-1f0d99bf0a06120b4626	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9400000000-c0bf24509951fd87f189	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000t-9500000000-a4f14f2ffa1fd00dac0c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0api-9000000000-c8fc86eae09caecfaba1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0aou-9000000000-e401221d2a9b1fc91a72	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014j-0900000000-4d95b098c2f2afea6306	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-1900000000-d87a65d3086a7a613a7d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01bc-9500000000-501ce6141af3116259b1	Spectrum