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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:43:16 UTC
Update Date2022-03-07 02:52:58 UTC
HMDB IDHMDB0031445
Secondary Accession Numbers
  • HMDB31445
Metabolite Identification
Common NameUndecane
DescriptionUndecane, also known as CH3-[CH2]9-CH3 or hendekan, 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. Thus, undecane is considered to be a hydrocarbon lipid molecule. Undecane may also be used as an internal standard in gas chromatography when working with other hydrocarbons. 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. Undecane is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. undecane has been detected, but not quantified, in cardamoms. This could make undecane a potential biomarker for the consumption of these foods. 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. It has 159 isomers. It is used as a mild sex attractant for various types of moths and cockroaches, and an alert signal for a variety of ants.
Structure
Data?1563862126
Synonyms
ValueSource
CH3-[CH2]9-CH3ChEBI
HendecaneChEBI
HendekanChEBI
N-UndecaneChEBI
UndekanChEBI
Chemical FormulaC11H24
Average Molecular Weight156.3083
Monoisotopic Molecular Weight156.187800768
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
Physiological effectNot Available
Disposition
Process
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting Point-26.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling Point195.00 to 198.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.26 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP6.312 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+138.67831661259
DarkChem[M-H]-136.97231661259
DeepCCS[M+H]+146.830932474
DeepCCS[M-H]-144.24430932474
DeepCCS[M-2H]-180.66430932474
DeepCCS[M+Na]+155.98630932474
AllCCS[M+H]+144.332859911
AllCCS[M+H-H2O]+140.432859911
AllCCS[M+NH4]+148.032859911
AllCCS[M+Na]+149.132859911
AllCCS[M-H]-146.432859911
AllCCS[M+Na-2H]-148.432859911
AllCCS[M+HCOO]-150.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
UndecaneCCCCCCCCCCC1099.4Standard polar33892256
UndecaneCCCCCCCCCCC1100.9Standard non polar33892256
UndecaneCCCCCCCCCCC1093.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Undecane EI-B (Non-derivatized)splash10-0a4l-9000000000-3b14c66dbcb7dadff2562017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Undecane EI-B (Non-derivatized)splash10-052f-9000000000-f805eba4b3f7bc1e0ad72017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Undecane EI-B (Non-derivatized)splash10-0006-9000000000-531ffbd4e0c13e7c70a42017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Undecane EI-B (Non-derivatized)splash10-052f-9000000000-f52ef10aa893b46474af2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Undecane CI-B (Non-derivatized)splash10-0a4i-9800000000-e16f69b0d73326e5e7602017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Undecane EI-B (Non-derivatized)splash10-0a4l-9000000000-3b14c66dbcb7dadff2562018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Undecane EI-B (Non-derivatized)splash10-052f-9000000000-f805eba4b3f7bc1e0ad72018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Undecane EI-B (Non-derivatized)splash10-0006-9000000000-531ffbd4e0c13e7c70a42018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Undecane EI-B (Non-derivatized)splash10-052f-9000000000-f52ef10aa893b46474af2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Undecane CI-B (Non-derivatized)splash10-0a4i-9800000000-e16f69b0d73326e5e7602018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Undecane GC-MS (Non-derivatized) - 70eV, Positivesplash10-0adv-9200000000-565edad68debdb1286312017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Undecane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-052f-9000000000-fa9a109c9586ea5b171c2015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Undecane 10V, Negative-QTOFsplash10-0a4i-0900000000-9ed56ae0f65888639ca42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Undecane 20V, Negative-QTOFsplash10-0a4i-0900000000-4d5492fe34ce2c0ebed12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Undecane 40V, Negative-QTOFsplash10-0a4i-9800000000-9c81ef9be9c5f91ed2c42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Undecane 10V, Negative-QTOFsplash10-0a4i-0900000000-d2e6b423da7c99ff19882021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Undecane 20V, Negative-QTOFsplash10-0a4i-0900000000-d2e6b423da7c99ff19882021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Undecane 40V, Negative-QTOFsplash10-0a4i-5900000000-1b86e44f61bb17996c502021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Undecane 10V, Positive-QTOFsplash10-0a4i-0900000000-15da955a42abe4122baa2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Undecane 20V, Positive-QTOFsplash10-0a4i-4900000000-77ab22ced3a4108990b72016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Undecane 40V, Positive-QTOFsplash10-052f-9100000000-83d69bc58fb2c54f4d6e2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Undecane 10V, Positive-QTOFsplash10-052r-9100000000-3f79b636fdbedd72cb642021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Undecane 20V, Positive-QTOFsplash10-059l-9000000000-7455744c1576454be9d82021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Undecane 40V, Positive-QTOFsplash10-0006-9000000000-aa50e01e1c28cd3c55712021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Breath
  • Feces
  • Saliva
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BreathDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BreathDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)Not SpecifiedAsthma details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Clostridium difficile infection
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Nonalcoholic fatty liver disease (NAFLD)
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Ulcerative colitis 
details
Associated Disorders and Diseases
Disease References
Asthma
  1. Dallinga JW, Robroeks CM, van Berkel JJ, Moonen EJ, Godschalk RW, Jobsis Q, Dompeling E, Wouters EF, van Schooten FJ: Volatile organic compounds in exhaled breath as a diagnostic tool for asthma in children. Clin Exp Allergy. 2010 Jan;40(1):68-76. doi: 10.1111/j.1365-2222.2009.03343.x. Epub 2009 Sep 28. [PubMed:19793086 ]
Nonalcoholic fatty liver disease
  1. Raman M, Ahmed I, Gillevet PM, Probert CS, Ratcliffe NM, Smith S, Greenwood R, Sikaroodi M, Lam V, Crotty P, Bailey J, Myers RP, Rioux KP: Fecal microbiome and volatile organic compound metabolome in obese humans with nonalcoholic fatty liver disease. Clin Gastroenterol Hepatol. 2013 Jul;11(7):868-75.e1-3. doi: 10.1016/j.cgh.2013.02.015. Epub 2013 Feb 27. [PubMed:23454028 ]
Ulcerative colitis
  1. Ahmed I, Greenwood R, Costello Bde L, Ratcliffe NM, Probert CS: An investigation of fecal volatile organic metabolites in irritable bowel syndrome. PLoS One. 2013;8(3):e58204. doi: 10.1371/journal.pone.0058204. Epub 2013 Mar 13. [PubMed:23516449 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB 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
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1040461
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. (). Duke, James A. (1992) Handbook of phytochemical constituents of GRAS herbs and other economic plants. Boca Raton, FL. CRC Press.. .