ContaminantDB: Undecylenic acid

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (1)XML

Record Information

Version

1.0

Creation Date

2014-09-11 05:19:03 UTC

Update Date

2026-04-16 22:14:45 UTC

Accession Number

CHEM003803

Identification

Common Name

Undecylenic acid

Class

Small Molecule

Description

Undecylenic acid is found in black elderberry. Undecylenic acid is a flavouring ingredient.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals
STOFF IDENT Compounds
T3DB toxins
ToxCast & Tox21 Chemicals

Contaminant Type

Flavouring Agent
Food Toxin
Household Toxin
Metabolite
Natural Compound
Organic Compound
Plant Toxin

Chemical Structure

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

Synonyms

Value	Source
10-Hendecenoic acid	ChEBI
10-Undecensaeure	ChEBI
10-Undecylenic acid	ChEBI
Acide 10-undecanoique	ChEBI
Acide 10-undecylique	ChEBI
Acido 10-undecenoico	ChEBI
Omega-hendecenoic acid	ChEBI
Omega-undecenoic acid	ChEBI
Undecelinic acid	ChEBI
Undecen-10-acid-1	ChEBI
Undecen-10-saeure	ChEBI
Undecenoic acid	ChEBI
Cruex	Kegg
10-Hendecenoate	Generator
10-Undecylenate	Generator
Omega-hendecenoate	Generator
Omega-undecenoate	Generator
Undecelinate	Generator
Undecenoate	Generator
Undecylenate	Generator
10-Undecenoic acid	MeSH
Mycodermine	MeSH
10-Hendecenoic	HMDB
10-Henedecenoic acid	HMDB
9-Undecenoic acid	HMDB
9-Undecylenic acid	HMDB
Declid	HMDB
Desenex	HMDB
FEMA 3247	HMDB
N-Undecylenic acid	HMDB
N-UNDECYLENIC ACID (10-1)	HMDB
Renselin	HMDB
Sevinon	HMDB
Undec-10-enoic acid	HMDB
Undecyl-10-enic acid	HMDB
Undecylenenic acid	HMDB
Undecylenic acid, usan	HMDB
Undecylenic acids	HMDB
Zinc undecylenate (undecylenic acid)	HMDB
10-Undecenoate	HMDB
Undecylenic acid	HMDB
ω-Hendecenoic acid	HMDB
ω-Undecenoic acid	HMDB

Chemical Formula

C₁₁H₂₀O₂

Average Molecular Mass

184.275 g/mol

Monoisotopic Mass

184.146 g/mol

CAS Registry Number

112-38-9

IUPAC Name

undec-10-enoic acid

Traditional Name

desenex

SMILES

OC(=O)CCCCCCCCC=C

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

Chemical Taxonomy

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 )

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Extracellular
Membrane

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

Liquid

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	24.5 °C
Boiling Point	Not Available
Solubility	0.0737 mg/mL at 30 °C

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	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)	splash10-0a6u-9100000000-50cef3280113666a9e23	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a7l-9000000000-830e35fcbdcb4ba9b574	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-056u-9200000000-5b8c18292287532e1deb	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00ls-9600000000-b0c6c3ec0da35153ca5d	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a6u-9100000000-50cef3280113666a9e23	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a7l-9000000000-830e35fcbdcb4ba9b574	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-056u-9200000000-5b8c18292287532e1deb	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00ls-9600000000-b0c6c3ec0da35153ca5d	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00mx-9300000000-c83d63d3e351f1befd83	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-007c-9210000000-1ea20b56f43f28dc1172	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-IT , negative	splash10-001i-0900000000-b90f772663028aa6c273	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014r-0900000000-d8a5d703a9d2aebb6b99	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kr-4900000000-270e01bbabb57dca4ec2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05nf-9100000000-aa66183f7300eea3b4b4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0900000000-e0832ba35c6a39bb8de0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00m0-1900000000-7c7091c9da9db8d3bd82	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9300000000-bb79df7af5aab06986f0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001j-9500000000-c5d68ca2d338cff02df9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-067i-9000000000-02a41b4e4b35021d18e0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0aou-9000000000-459198bd399044a1297f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0900000000-d44a0375430320d81c4d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0159-1900000000-397d0040ec861d2e8403	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0pvl-9300000000-7b2ba3000e5fbafc4a58	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0apl-9100000000-c392a15a3cd57ccae148	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum