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Record Information
Version1.0
Creation Date2014-09-11 05:19:03 UTC
Update Date2016-11-09 01:09:13 UTC
Accession NumberCHEM003803
Identification
Common NameUndecylenic acid
ClassSmall Molecule
DescriptionUndecylenic 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
Thumb
Synonyms
ValueSource
10-Hendecenoic acidChEBI
10-UndecensaeureChEBI
10-Undecylenic acidChEBI
Acide 10-undecanoiqueChEBI
Acide 10-undecyliqueChEBI
Acido 10-undecenoicoChEBI
Omega-hendecenoic acidChEBI
Omega-undecenoic acidChEBI
Undecelinic acidChEBI
Undecen-10-acid-1ChEBI
Undecen-10-saeureChEBI
Undecenoic acidChEBI
CruexKegg
10-HendecenoateGenerator
10-UndecylenateGenerator
Omega-hendecenoateGenerator
Omega-undecenoateGenerator
UndecelinateGenerator
UndecenoateGenerator
UndecylenateGenerator
10-HendecenoicHMDB
10-Henedecenoic acidHMDB
9-Undecenoic acidHMDB
9-Undecylenic acidHMDB
DeclidHMDB
DesenexHMDB
FEMA 3247HMDB
N-Undecylenic acidHMDB
N-UNDECYLENIC ACID (10-1)HMDB
RenselinHMDB
SevinonHMDB
Undec-10-enoic acidHMDB
Undecyl-10-enic acidHMDB
Undecylenenic acidHMDB
Undecylenic acid, usanHMDB
Undecylenic acidsHMDB
Zinc undecylenate (undecylenic acid)HMDB
10-Undecenoic acidHMDB
MycodermineHMDB
10-UndecenoateHMDB
Undecylenic acidHMDB
ω-Hendecenoic acidHMDB
ω-Undecenoic acidHMDB
Chemical FormulaC11H20O2
Average Molecular Mass184.275 g/mol
Monoisotopic Mass184.146 g/mol
CAS Registry Number112-38-9
IUPAC Nameundec-10-enoic acid
Traditional Namedesenex
SMILESOC(=O)CCCCCCCCC=C
InChI IdentifierInChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2H,1,3-10H2,(H,12,13)
InChI KeyFRPZMMHWLSIFAZ-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentMedium-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 FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginExogenous
Cellular Locations
  • Extracellular
  • Membrane
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateLiquid
AppearanceNot Available
Experimental Properties
PropertyValue
Melting Point24.5 °C
Boiling PointNot Available
Solubility0.0737 mg/mL at 30 °C
Predicted Properties
PropertyValueSource
Water Solubility0.019 g/LALOGPS
logP3.84ALOGPS
logP3.73ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)5.02ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity54.12 m³·mol⁻¹ChemAxon
Polarizability22.78 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSsplash10-00mx-9300000000-c83d63d3e351f1befd83View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0a6u-9100000000-50cef3280113666a9e23View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0a7l-9000000000-830e35fcbdcb4ba9b574View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-056u-9200000000-5b8c18292287532e1debView in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-00ls-9600000000-b0c6c3ec0da35153ca5dView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS)splash10-007c-9210000000-1ea20b56f43f28dc1172View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0a6u-9100000000-50cef3280113666a9e23View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0a7l-9000000000-830e35fcbdcb4ba9b574View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-056u-9200000000-5b8c18292287532e1debView in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-00ls-9600000000-b0c6c3ec0da35153ca5dView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-IT , negativesplash10-001i-0900000000-b90f772663028aa6c273View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014r-0900000000-d8a5d703a9d2aebb6b99View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kr-4900000000-270e01bbabb57dca4ec2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05nf-9100000000-aa66183f7300eea3b4b4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-e0832ba35c6a39bb8de0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00m0-1900000000-7c7091c9da9db8d3bd82View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9300000000-bb79df7af5aab06986f0View in MoNA
MSMass Spectrum (Electron Ionization)splash10-0apl-9100000000-c392a15a3cd57ccae148View in MoNA
1D NMR13C NMR SpectrumNot Available
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)No indication of carcinogenicity to humans (not listed by IARC).
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDDBSALT001514
HMDB IDHMDB0033724
FooDB IDFDB011844
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkUndecylenic_acid
Chemspider ID10771160
ChEBI ID35045
PubChem Compound ID5634
Kegg Compound IDC13910
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSLink
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=19650106
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=20270055
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=22947450
4. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9.
5. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10.
6. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20.
7. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621.
8. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.
9. The lipid handbook with CD-ROM