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Showing Compound 2-Undecane (FDB005363)

Record Information
Version1.0
Creation date2010-04-08 22:06:39 UTC
Update date2019-11-26 03:00:31 UTC
Primary IDFDB005363
Secondary Accession Numbers
  • FDB004982
Chemical Information
FooDB Name2-Undecane
DescriptionUndecane, also known as ch3-[ch2]9-ch3 or hendekan, is a member of the class of compounds known as alkanes. Alkanes are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms. Thus, undecane is considered to be a hydrocarbon lipid molecule. Undecane can be found in cardamom, which makes undecane a potential biomarker for the consumption of this food product. Undecane can be found primarily in feces, saliva, and urine. Undecane may also be used as an internal standard in gas chromatography when working with other hydrocarbons. Since the boiling point of undecane (196 °C) is well known, it may be used as a comparison for retention times in a gas chromatograph for molecules whose structure has been freshly elucidated. For example, if one is 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 .
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.00035 g/LALOGPS
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
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
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
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
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDHJL25-V:HJL25-V
EAFUS IDNot Available
Dr. Duke ID2-UNDECANE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
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).