Record Information
Version1.0
Creation date2010-04-08 22:06:29 UTC
Update date2020-09-17 15:31:01 UTC
Primary IDFDB004982
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameUndecane
DescriptionUndecane, also known as CH3-[CH2]9-CH3 or n-undecane, an 11-carbon molecule, belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2, and consist entirely of hydrogen atoms and saturated carbon atoms. Undecane has 159 isomers. Undecane is a hydrocarbon lipid molecule. It is very hydrophobic, practically insoluble in water and relatively neutral. Undecane has been detected in lime, cardamoms, oregano and allspice plants, dill leaf, and oil from black walnut, carrot leaf and coriander leaf (http://www.thegoodscentscompany.com/data/rw1040461.html#tooccur). Undecane may also be used as an internal standard in gas chromatography when working with other hydrocarbons. For example, when working with a 50 m crosslinked methyl silicone capillary column with an oven temperature increasing slowly, beginning around 60 °C, an 11-carbon molecule like undecane may be used as an internal standard to be compared with the retention times of other 10-, 11-, or 12- carbon molecules, depending on their structures. It is used as a mild sex attractant for various types of moths and cockroaches, and an alert signal for a variety of ants ( PMID: 29350346).
CAS Number1120-21-4
Structure
Thumb
Synonyms
SynonymSource
CH3-[CH2]9-CH3ChEBI
HendecaneChEBI
HendekanChEBI
N-UndecaneChEBI
UndekanChEBI
N-undecanebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.00035 g/LALOGPS
logP5.96ALOGPS
logP5.35ChemAxon
logS-5.7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity52.41 m³·mol⁻¹ChemAxon
Polarizability22.71 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC11H24
IUPAC nameundecane
InChI IdentifierInChI=1S/C11H24/c1-3-5-7-9-11-10-8-6-4-2/h3-11H2,1-2H3
InChI KeyRSJKGSCJYJTIGS-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCCCC
Average Molecular Weight156.3083
Monoisotopic Molecular Weight156.187800768
Classification
Description Belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassSaturated hydrocarbons
Sub ClassAlkanes
Direct ParentAlkanes
Alternative ParentsNot Available
Substituents
  • Acyclic alkane
  • Alkane
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-052f-9000000000-fa9a109c9586ea5b171cSpectrum
GC-MSUndecane, non-derivatized, GC-MS Spectrumsplash10-0a4l-9000000000-3b14c66dbcb7dadff256Spectrum
GC-MSUndecane, non-derivatized, GC-MS Spectrumsplash10-052f-9000000000-f805eba4b3f7bc1e0ad7Spectrum
GC-MSUndecane, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-531ffbd4e0c13e7c70a4Spectrum
GC-MSUndecane, non-derivatized, GC-MS Spectrumsplash10-052f-9000000000-f52ef10aa893b46474afSpectrum
GC-MSUndecane, non-derivatized, GC-MS Spectrumsplash10-0a4i-9800000000-e16f69b0d73326e5e760Spectrum
GC-MSUndecane, non-derivatized, GC-MS Spectrumsplash10-0a4l-9000000000-3b14c66dbcb7dadff256Spectrum
GC-MSUndecane, non-derivatized, GC-MS Spectrumsplash10-052f-9000000000-f805eba4b3f7bc1e0ad7Spectrum
GC-MSUndecane, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-531ffbd4e0c13e7c70a4Spectrum
GC-MSUndecane, non-derivatized, GC-MS Spectrumsplash10-052f-9000000000-f52ef10aa893b46474afSpectrum
GC-MSUndecane, non-derivatized, GC-MS Spectrumsplash10-0a4i-9800000000-e16f69b0d73326e5e760Spectrum
Predicted GC-MSUndecane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0adv-9200000000-565edad68debdb128631Spectrum
Predicted GC-MSUndecane, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-9ed56ae0f65888639ca4Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0900000000-4d5492fe34ce2c0ebed1Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9800000000-9c81ef9be9c5f91ed2c4Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-d2e6b423da7c99ff1988Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0900000000-d2e6b423da7c99ff1988Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-5900000000-1b86e44f61bb17996c50Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-15da955a42abe4122baaSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-4900000000-77ab22ced3a4108990b7Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9100000000-83d69bc58fb2c54f4d6eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052r-9100000000-3f79b636fdbedd72cb64Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-059l-9000000000-7455744c1576454be9d8Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-aa50e01e1c28cd3c5571Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
ChemSpider ID13619
ChEMBL IDCHEMBL132474
KEGG Compound IDNot Available
Pubchem Compound ID14257
Pubchem Substance IDNot Available
ChEBI ID46342
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31445
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDUNDECANE|N-UNDECANE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDUND
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID1120-21-4
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDUndecane
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
alkane
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
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).