Showing Compound Undecylenic acid (FDB011844)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:51 UTC

Update date

2019-11-26 03:05:33 UTC

Primary ID

FDB011844

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Undecylenic acid

Description

Undecylenic acid, also known as 10-undecylenate or omega-undecenoate, belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Based on a literature review a significant number of articles have been published on Undecylenic acid.

CAS Number

112-38-9

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

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Synonym	Source
10-Hendecenoate	Generator
10-Hendecenoic	HMDB
10-Hendecenoic acid	ChEBI
10-Henedecenoic acid	HMDB
10-Undecenoate	HMDB
10-Undecenoic acid	MeSH
10-Undecensaeure	ChEBI
10-Undecylenate	Generator
10-Undecylenic acid	ChEBI
9-Undecenoic acid	HMDB

Showing 1 to 10 of 52 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.019 g/L	ALOGPS
logP	3.84	ALOGPS
logP	3.73	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	5.02	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	54.12 m³·mol⁻¹	ChemAxon
Polarizability	22.78 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

C11H20O2

IUPAC name

undec-10-enoic acid

InChI Identifier

InChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2H,1,3-10H2,(H,12,13)

InChI Key

FRPZMMHWLSIFAZ-UHFFFAOYSA-N

Isomeric SMILES

OC(=O)CCCCCCCCC=C

Average Molecular Weight

184.2753

Monoisotopic Molecular Weight

184.146329884

Classification

Description

Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
Unsaturated fatty acid
Straight chain fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

undecenoic acid (CHEBI:35045 )
Unsaturated fatty acids (LMFA01030036 )

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

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp15 165°	DFC
Charge	Not Available
Density	Not Available
Experimental logP	3.86	HANSCH,C ET AL. (1995)
Experimental pKa	Not Available
Experimental Water Solubility	0.0737 mg/mL at 30 oC	YALKOWSKY,SH & DANNENFELSER,RM (1992)
Isoelectric point	Not Available
Mass Composition	C 71.70%; H 10.94%; O 17.36%	DFC
Melting Point	Mp 24.5°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-0apl-9100000000-c392a15a3cd57ccae148	2014-09-20	View Spectrum
GC-MS	Undecylenic acid, non-derivatized, GC-MS Spectrum	splash10-0a6u-9100000000-50cef3280113666a9e23	Spectrum
GC-MS	Undecylenic acid, non-derivatized, GC-MS Spectrum	splash10-0a7l-9000000000-830e35fcbdcb4ba9b574	Spectrum
GC-MS	Undecylenic acid, non-derivatized, GC-MS Spectrum	splash10-056u-9200000000-5b8c18292287532e1deb	Spectrum
GC-MS	Undecylenic acid, non-derivatized, GC-MS Spectrum	splash10-00ls-9600000000-b0c6c3ec0da35153ca5d	Spectrum
GC-MS	Undecylenic acid, non-derivatized, GC-MS Spectrum	splash10-0a6u-9100000000-50cef3280113666a9e23	Spectrum
GC-MS	Undecylenic acid, non-derivatized, GC-MS Spectrum	splash10-0a7l-9000000000-830e35fcbdcb4ba9b574	Spectrum
GC-MS	Undecylenic acid, non-derivatized, GC-MS Spectrum	splash10-056u-9200000000-5b8c18292287532e1deb	Spectrum
GC-MS	Undecylenic acid, non-derivatized, GC-MS Spectrum	splash10-00ls-9600000000-b0c6c3ec0da35153ca5d	Spectrum
Predicted GC-MS	Undecylenic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00mx-9300000000-c83d63d3e351f1befd83	Spectrum
Predicted GC-MS	Undecylenic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-007c-9210000000-1ea20b56f43f28dc1172	Spectrum
Predicted GC-MS	Undecylenic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - LC-ESI-IT , negative	splash10-001i-0900000000-b90f772663028aa6c273	2017-09-14	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014r-0900000000-d8a5d703a9d2aebb6b99	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kr-4900000000-270e01bbabb57dca4ec2	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05nf-9100000000-aa66183f7300eea3b4b4	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0900000000-e0832ba35c6a39bb8de0	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00m0-1900000000-7c7091c9da9db8d3bd82	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9300000000-bb79df7af5aab06986f0	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001j-9500000000-c5d68ca2d338cff02df9	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-067i-9000000000-02a41b4e4b35021d18e0	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0aou-9000000000-459198bd399044a1297f	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0900000000-d44a0375430320d81c4d	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0159-1900000000-397d0040ec861d2e8403	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0pvl-9300000000-7b2ba3000e5fbafc4a58	2021-09-25	View Spectrum

NMR

Type	Description		View
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)		Spectrum

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

35045

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB33724

CRC / DFC (Dictionary of Food Compounds) ID

GZX43-E:GZX43-E

EAFUS ID

3806

Dr. Duke ID

UNDECYLENIC-ACID

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

rw1035691

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

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

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Descriptor	ID	Definition	Reference
deodorant			DUKE
fungicide	24127	A substance used to destroy fungal pests.	DUKE
pesticide	25944	Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests.	DUKE

Showing 1 to 3 of 3 entries

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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

Showing 1 to 2 of 2 entries

Files

MSDS

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References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).