Showing Compound Methyl 10-undecenoate (FDB000744)

Record Information

Version

1.0

Creation date

2010-04-08 22:04:41 UTC

Update date

2015-07-20 21:33:55 UTC

Primary ID

FDB000744

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Methyl 10-undecenoate

Description

Methyl 10-undecenoate, also known as methyl 10-undecanoic acid, 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. Based on a literature review a significant number of articles have been published on Methyl 10-undecenoate.

CAS Number

111-81-9

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	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
Methyl 10-undecenoate	biospider
Methyl undec-10-enoate	biospider

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	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

methyl undec-10-enoate

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

Isomeric SMILES

COC(=O)CCCCCCCCC=C

Average Molecular Weight

198.3019

Monoisotopic Molecular Weight

198.161979948

Classification

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 )

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

Biological role:

Industrial application:

Food and nutrition:

Flavoring agent

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Liquid
Physical Description	Not Available
Mass Composition	C 72.68%; H 11.18%; O 16.14%	DFC
Melting Point	Fp ?27.5°	DFC
Boiling Point	Bp10 124°	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	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Methyl 10-undecenoate, non-derivatized, GC-MS Spectrum	splash10-00m0-9200000000-050afee53e08a93ecb26	Spectrum
GC-MS	Methyl 10-undecenoate, non-derivatized, GC-MS Spectrum	splash10-0abc-9200000000-f1efe8e848066cb630a9	Spectrum
GC-MS	Methyl 10-undecenoate, non-derivatized, GC-MS Spectrum	splash10-00dj-9300000000-e0116ed5dfa3afdc94a4	Spectrum
GC-MS	Methyl 10-undecenoate, non-derivatized, GC-MS Spectrum	splash10-05fu-9100000000-487cec931827f3f1b724	Spectrum
GC-MS	Methyl 10-undecenoate, non-derivatized, GC-MS Spectrum	splash10-00m1-9400000000-2ff1bcc56e21d64920aa	Spectrum
GC-MS	Methyl 10-undecenoate, non-derivatized, GC-MS Spectrum	splash10-05fu-9100000000-e91d6f18ada053603952	Spectrum
GC-MS	Methyl 10-undecenoate, non-derivatized, GC-MS Spectrum	splash10-00m0-9200000000-050afee53e08a93ecb26	Spectrum
GC-MS	Methyl 10-undecenoate, non-derivatized, GC-MS Spectrum	splash10-0abc-9200000000-f1efe8e848066cb630a9	Spectrum
GC-MS	Methyl 10-undecenoate, non-derivatized, GC-MS Spectrum	splash10-00dj-9300000000-e0116ed5dfa3afdc94a4	Spectrum
GC-MS	Methyl 10-undecenoate, non-derivatized, GC-MS Spectrum	splash10-05fu-9100000000-487cec931827f3f1b724	Spectrum
GC-MS	Methyl 10-undecenoate, non-derivatized, GC-MS Spectrum	splash10-00m1-9400000000-2ff1bcc56e21d64920aa	Spectrum
GC-MS	Methyl 10-undecenoate, non-derivatized, GC-MS Spectrum	splash10-05fu-9100000000-e91d6f18ada053603952	Spectrum
Predicted GC-MS	Methyl 10-undecenoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0as3-9500000000-f8c41f6981c790e7e958	Spectrum
Predicted GC-MS	Methyl 10-undecenoate, 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	splash10-00kb-0900000000-6b22d982166dcd90f14f	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-017j-4900000000-7563d96539444f42e053	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05nf-9100000000-7da463380284b6068789	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-0a720c3fc9d2123611d8	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kb-1900000000-1f0d99bf0a06120b4626	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9400000000-c0bf24509951fd87f189	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000t-9500000000-a4f14f2ffa1fd00dac0c	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0api-9000000000-c8fc86eae09caecfaba1	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0aou-9000000000-e401221d2a9b1fc91a72	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014j-0900000000-4d95b098c2f2afea6306	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-1900000000-d87a65d3086a7a613a7d	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01bc-9500000000-501ce6141af3116259b1	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

7846

ChEMBL ID

CHEMBL1591973

KEGG Compound ID

Not Available

Pubchem Compound ID

8138

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB29585

CRC / DFC (Dictionary of Food Compounds) ID

GZX43-E:BGS92-N

EAFUS ID

2557

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

rw1019631

SuperScent ID

8138

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
soapy	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
fatty	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.
citrus	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
earthy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fungal	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rose	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
floral	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.