Showing Compound Card for Undecane (CDB000148)

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Record Information
Version1.0
Created at2020-03-18 23:26:34 UTC
Updated at2020-12-07 19:07:11 UTC
CannabisDB IDCDB000148
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common 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 ( Ref:DOI ). Undodecane is also found in Cannabis plants (PMID: 6991645 ). Undecane is a constituent of cannabis smoke and is volatilized during the combustion of cannabis ( Ref:DOI ). 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 ).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
CH3-[CH2]9-CH3ChEBI
HendecaneChEBI
HendekanChEBI
N-UndecaneChEBI
UndekanChEBI
Chemical FormulaC11H24
Average Molecular Weight156.31
Monoisotopic Molecular Weight156.1878
IUPAC Nameundecane
Traditional Nameundecane
CAS Registry Number1120-21-4
SMILES
CCCCCCCCCCC
InChI Identifier
InChI=1S/C11H24/c1-3-5-7-9-11-10-8-6-4-2/h3-11H2,1-2H3
InChI KeyRSJKGSCJYJTIGS-UHFFFAOYSA-N
Chemical Taxonomy
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
Disposition

Route of exposure:

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Biological location:

Role

Industrial application:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point−26.6 - −25.0 °CWikipedia
Boiling Point193 to 197 °CWikipedia
Water SolubilityNot AvailableNot Available
logP6.312Wikipedia
Predicted Properties
PropertyValueSource
logP5.96ALOGPS
logP5.35ChemAxon
logS-5.6ALOGPS
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
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-052f-9000000000-fa9a109c9586ea5b171c2015-03-01View Spectrum
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, Positivesplash10-0a4i-0900000000-15da955a42abe4122baa2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-4900000000-77ab22ced3a4108990b72016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9100000000-83d69bc58fb2c54f4d6e2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-9ed56ae0f65888639ca42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0900000000-4d5492fe34ce2c0ebed12016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9800000000-9c81ef9be9c5f91ed2c42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-d2e6b423da7c99ff19882021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0900000000-d2e6b423da7c99ff19882021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-5900000000-1b86e44f61bb17996c502021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052r-9100000000-3f79b636fdbedd72cb642021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-059l-9000000000-7455744c1576454be9d82021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-aa50e01e1c28cd3c55712021-09-23View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental)Spectrum
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0031445
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB005363
KNApSAcK IDC00032443
Chemspider ID13619
KEGG Compound IDNot Available
BioCyc IDCPD-9289
BiGG IDNot Available
Wikipedia LinkUndecane
METLIN IDNot Available
PubChem Compound14257
PDB IDNot Available
ChEBI ID46342
References
General References
  1. Turner CE, Elsohly MA, Boeren EG: Constituents of Cannabis sativa L. XVII. A review of the natural constituents. J Nat Prod. 1980 Mar-Apr;43(2):169-234. doi: 10.1021/np50008a001. [PubMed:6991645 ]
  2. Monnin T, Helft F, Leroy C, d'Ettorre P, Doums C: Chemical Characterization of Young Virgin Queens and Mated Egg-Laying Queens in the Ant Cataglyphis cursor: Random Forest Classification Analysis for Multivariate Datasets. J Chem Ecol. 2018 Feb;44(2):127-136. doi: 10.1007/s10886-018-0923-7. Epub 2018 Jan 19. [PubMed:29350346 ]