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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:43:21 UTC
Update Date2019-07-31 22:49:16 UTC
HMDB IDHMDB0031450
Secondary Accession Numbers
  • HMDB31450
Metabolite Identification
Common NameN-Decane
DescriptionN-Decane, also known as dekan or CH3-[CH2]8-CH3, 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, N-decane is considered to be a hydrocarbon lipid molecule. A straight-chain alkane with 10 carbon atoms. N-Decane is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. N-Decane is an alkane tasting compound. Outside of the human body, N-Decane is found, on average, in the highest concentration within common oregano and safflowers. N-Decane has also been detected, but not quantified in, a few different foods, such as corns, sweet bay, and sweet cherries. This could make N-decane a potential biomarker for the consumption of these foods. N-Decane is a potentially toxic compound.
Structure
Data?1563862127
Synonyms
ValueSource
CH3-[CH2]8-CH3ChEBI
DekanChEBI
N-DekanChEBI
DecaneHMDB
N-DecaneChEBI
Chemical FormulaC10H22
Average Molecular Weight142.2817
Monoisotopic Molecular Weight142.172150704
IUPAC Namedecane
Traditional Namedecane
CAS Registry Number124-18-5
SMILES
CCCCCCCCCC
InChI Identifier
InChI=1S/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3
InChI KeyDIOQZVSQGTUSAI-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:

Source:

Biological location:

Process

Naturally occurring process:

Role

Environmental role:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00071 g/LALOGPS
logP5.87ALOGPS
logP4.91ChemAxon
logS-5.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity47.81 m³·mol⁻¹ChemAxon
Polarizability20.61 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-00di-9000000000-9df97e31eebb5e71f4deSpectrum
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-000i-9000000000-9f57f6bcf77f0eac8db3Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-eaff23c4d9aac623bf75Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-17ab8ba53e53f7df1609Spectrum
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0006-9800000000-315facd0cd21bf8a5979Spectrum
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-00di-9000000000-9df97e31eebb5e71f4deSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-05bo-9100000000-2e88ad716e79e280d38dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-1b58045e319c12e35254Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-4900000000-1ffce5ce659fec4bafcbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-2922293d4fa6e4081579Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-bdbad94f5bf0013e81c0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0900000000-b404a7c183315a3cde5bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9700000000-410e228da98c1128e07eSpectrum
MSMass Spectrum (Electron Ionization)splash10-052f-9000000000-04ad887815740c3910a5Spectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Breath
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BreathDetected but not Quantified Adult (>18 years old)Both
Normal
details
FecesDetected but not Quantified Adult (>18 years old)BothNormal details
FecesDetected but not Quantified Newborn (0-30 days old)Both
Normal
details
SalivaDetected but not Quantified Adult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BreathDetected but not Quantified Children (1-13 years old)Not SpecifiedAllergic asthma details
FecesDetected but not Quantified Adult (>18 years old)Both
Nonalcoholic fatty liver disease (NAFLD)
details
FecesDetected but not Quantified Adult (>18 years old)Both
Campylobacter jejuni infection
details
FecesDetected but not Quantified Adult (>18 years old)Both
Ulcerative Colitis
details
FecesDetected but not Quantified Adult (>18 years old)BothCrohns disease details
FecesDetected but not Quantified Adult (>18 years old)BothUlcerative colitis details
Associated Disorders and Diseases
Disease References
Asthma
  1. Caldeira M, Barros AS, Bilelo MJ, Parada A, Camara JS, Rocha SM: Profiling allergic asthma volatile metabolic patterns using a headspace-solid phase microextraction/gas chromatography based methodology. J Chromatogr A. 2011 Jun 17;1218(24):3771-80. doi: 10.1016/j.chroma.2011.04.026. Epub 2011 Apr 16. [PubMed:21546028 ]
Ulcerative colitis
  1. Garner CE, Smith S, de Lacy Costello B, White P, Spencer R, Probert CS, Ratcliffe NM: Volatile organic compounds from feces and their potential for diagnosis of gastrointestinal disease. FASEB J. 2007 Jun;21(8):1675-88. Epub 2007 Feb 21. [PubMed:17314143 ]
  2. Ahmed I, Greenwood R, Costello B, Ratcliffe N, Probert CS: Investigation of faecal volatile organic metabolites as novel diagnostic biomarkers in inflammatory bowel disease. Aliment Pharmacol Ther. 2016 Mar;43(5):596-611. doi: 10.1111/apt.13522. Epub 2016 Jan 25. [PubMed:26806034 ]
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 ]
Crohn's disease
  1. Ahmed I, Greenwood R, Costello B, Ratcliffe N, Probert CS: Investigation of faecal volatile organic metabolites as novel diagnostic biomarkers in inflammatory bowel disease. Aliment Pharmacol Ther. 2016 Mar;43(5):596-611. doi: 10.1111/apt.13522. Epub 2016 Jan 25. [PubMed:26806034 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB005890
KNApSAcK IDNot Available
Chemspider ID14840
KEGG Compound IDNot Available
BioCyc IDCPD-9287
BiGG IDNot Available
Wikipedia LinkDecane
METLIN IDNot Available
PubChem Compound15600
PDB IDD10
ChEBI ID41808
Food Biomarker OntologyNot Available
VMH IDNot Available
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.. .