Record Information
Version1.0
Creation date2010-04-08 22:09:51 UTC
Update date2018-01-23 19:18:26 UTC
Primary IDFDB011844
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameUndecylenic acid
DescriptionFlavouring ingredient. Undecylenic acid is found in black elderberry.
CAS Number112-38-9
Structure
Thumb
Synonyms
SynonymSource
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
Cruex (TN)biospider
Hendecenoic acid, omega-biospider
N-undecylenic acidbiospider
n-UNDECYLENIC ACID (10-1)biospider
UNDECEN-10-ACID-1biospider
Undecenoic acid, omega-biospider
Undecylenic acidbiospider
Undecylenic acid (jan/usp)biospider
Undecylenic acid [jan]biospider
Undecylenic acid, USANdb_source
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
Chemical FormulaC11H20O2
IUPAC nameundec-10-enoic acid
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
Isomeric SMILESOC(=O)CCCCCCCCC=C
Average Molecular Weight184.2753
Monoisotopic Molecular Weight184.146329884
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.
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
Ontology
OntologyShould have ontology for this compound
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 71.70%; H 10.94%; O 17.36%DFC
Melting PointMp 24.5°DFC
Boiling PointBp15 165°DFC
Experimental Water Solubility0.0737 mg/mL at 30 oCYALKOWSKY,SH & DANNENFELSER,RM (1992)
Experimental logP3.86HANSCH,C ET AL. (1995)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive Indexn25D 1.4480DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6u-9100000000-50cef3280113666a9e23View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a7l-9000000000-830e35fcbdcb4ba9b574View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-056u-9200000000-5b8c18292287532e1debView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00ls-9600000000-b0c6c3ec0da35153ca5dView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6u-9100000000-50cef3280113666a9e23View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a7l-9000000000-830e35fcbdcb4ba9b574View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-056u-9200000000-5b8c18292287532e1debView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00ls-9600000000-b0c6c3ec0da35153ca5dView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00mx-9300000000-c83d63d3e351f1befd83View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-007c-9210000000-1ea20b56f43f28dc1172View 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 AvailableView in JSpectraViewer
ChemSpider ID10771160
ChEMBL IDCHEMBL1276010
KEGG Compound IDC13910
Pubchem Compound ID5634
Pubchem Substance IDNot Available
ChEBI ID35045
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33724
CRC / DFC (Dictionary of Food Compounds) IDGZX43-E:GZX43-E
EAFUS ID3806
Dr. Duke IDUNDECYLENIC-ACID
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1035691
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / Bioactivities
DescriptorIDDefinitionReference
deodorantDUKE
fungicide24127 A substance used to destroy fungal pests.DUKE
pesticide25944 Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests.DUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
woody
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).