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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2012-09-11 18:28:43 UTC
Update Date2019-07-23 06:14:10 UTC
HMDB IDHMDB0033721
Secondary Accession Numbers
  • HMDB33721
Metabolite Identification
Common NameOctadecane
DescriptionOctadecane, also known as CH3-[CH2]16-CH3 or oktadekan, 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, octadecane is considered to be a hydrocarbon lipid molecule. Octadecane is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Octadecane is an alkane tasting compound. Outside of the human body, Octadecane has been detected, but not quantified in, several different foods, such as papaya, corianders, sunflowers, kohlrabis, and parsnips. This could make octadecane a potential biomarker for the consumption of these foods. A straight-chain alkane carrying 18 carbon atoms.
Structure
Data?1563862450
Synonyms
ValueSource
CH3-[CH2]16-CH3ChEBI
N-OctadecaneChEBI
OktadekanChEBI
Octadecane, 1-(14)C-labeled CPDMeSH
Octadecane, 14C-labeled CPDMeSH
Chemical FormulaC18H38
Average Molecular Weight254.4943
Monoisotopic Molecular Weight254.297351216
IUPAC Nameoctadecane
Traditional Nameoctadecane
CAS Registry Number593-45-3
SMILES
CCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C18H38/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3
InChI KeyRZJRJXONCZWCBN-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:

Role

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point28 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility6.0e-06 mg/mL at 25 °CNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.1e-05 g/LALOGPS
logP9.31ALOGPS
logP8.47ChemAxon
logS-7.4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity84.62 m³·mol⁻¹ChemAxon
Polarizability37.62 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-00dr-9200000000-15f2c687cc6b1e0b799eSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9000000000-57d32abbd4d744a3ed5aSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9000000000-354d03fbe6dc8057cf34Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0596-9000000000-b09d63469160a7383701Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9000000000-43dac811921ac7f1d82cSpectrum
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0udi-0190000000-e095b5b638fe9b51c642Spectrum
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-00dr-9200000000-15f2c687cc6b1e0b799eSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01r6-7920000000-5ce636d46c02ab74e321Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0090000000-77b2d16c72e8ee52d303Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-5690000000-b4b03ebb07c8f21d375eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9310000000-6ef243895e989eb4907aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0090000000-1f5de09ba5206ee2db8bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0090000000-5385c5cc68f81cf20f4eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udr-6970000000-74b90b8231c48316e7feSpectrum
MSMass Spectrum (Electron Ionization)splash10-052f-9000000000-4262895fbae5afefcf54Spectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not Quantified Adult (>18 years old)Not Specified
Normal
details
SalivaDetected but not Quantified Adult (>18 years old)Not SpecifiedNormal details
SalivaDetected but not Quantified Adult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB011840
KNApSAcK IDC00030879
Chemspider ID11145
KEGG Compound IDNot Available
BioCyc IDCPD-16902
BiGG IDNot Available
Wikipedia LinkOctadecane
METLIN IDNot Available
PubChem Compound11635
PDB ID8K6
ChEBI ID32926
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .