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Record Information
Version4.0
StatusDetected and Quantified
Creation Date2012-09-11 18:33:19 UTC
Update Date2018-05-20 00:38:06 UTC
HMDB IDHMDB0033792
Secondary Accession Numbers
  • HMDB33792
Metabolite Identification
Common NameHexadecane
DescriptionHexadecane is found in allspice. Hexadecane is isolated from oil of Piper longum (long pepper) Hexadecane (also called cetane) is an alkane hydrocarbon with the chemical formula C16H34. Hexadecane consists of a chain of 16 carbon atoms, with three hydrogen atoms bonded to the two end carbon atoms, and two hydrogens bonded to each of the 14 other carbon atoms. It has 10,359 constitutional isomers
Structure
Thumb
Synonyms
ValueSource
CetanChEBI
CetaneChEBI
CH3-[CH2]14-CH3ChEBI
HexadekanChEBI
N-CetaneChEBI
N-HexadecaneChEBI
ZetanChEBI
1,2-EpoxyhexadecaneHMDB
CNSHMDB
Chemical FormulaC16H34
Average Molecular Weight226.4412
Monoisotopic Molecular Weight226.266051088
IUPAC Namehexadecane
Traditional Namecetane
CAS Registry Number544-76-3
SMILES
CCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3
InChI KeyDCAYPVUWAIABOU-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound 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

Industrial application:

Biological role:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point18.17 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility9.0e-07 mg/mL at 25 °CNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility2.3e-05 g/LALOGPS
logP8.63ALOGPS
logP7.58ChemAxon
logS-7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity75.42 m³·mol⁻¹ChemAxon
Polarizability33.34 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-000i-9300000000-7c0a904fd73b77e2d85bView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-8393983fcf59dd400873View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-2ba63d5e4e2ba2027b77View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9000000000-b0449813985ea9c60d4fView in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-004i-1190000000-d1910f019008f4335ef4View in MoNA
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-000i-9300000000-7c0a904fd73b77e2d85bView in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-000j-9400000000-07019529b77dddb3eb59View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-06tf-8900000000-598cc0f357d4b2a07c66View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0090000000-1ff70e84008305660f6bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-6690000000-e55d43749a2a92dbc743View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9200000000-807d13cd8b095671a0feView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0090000000-70a6619ab87189ca8387View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0090000000-36e8d1674a475c252a93View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-6940000000-52cbf625160bfe765673View in MoNA
MSMass Spectrum (Electron Ionization)splash10-0a4l-9000000000-ae8fda7f3222bbeedb07View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not Quantified Adult (>18 years old)Both
Normal
details
FecesDetected and Quantified0-222647.940 nmol/g wet fecesChildren (1-13 years old)Not Specified
Normal
details
SalivaDetected but not Quantified Children (1-13 years old)BothNormal details
SalivaDetected but not Quantified Adult (>18 years old)Both
Normal
    • Zerihun T. Dame, ...
details
SalivaDetected but not Quantified Adult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected and Quantified0-105884.736 nmol/g wet fecesChildren (1-13 years old)Not Specified
Treated celiac disease
details
SalivaDetected but not Quantified Children (1-13 years old)BothCeliac disease details
Associated Disorders and Diseases
Disease References
Celiac disease
  1. Francavilla R, Ercolini D, Piccolo M, Vannini L, Siragusa S, De Filippis F, De Pasquale I, Di Cagno R, Di Toma M, Gozzi G, Serrazanetti DI, De Angelis M, Gobbetti M: Salivary microbiota and metabolome associated with celiac disease. Appl Environ Microbiol. 2014 Jun;80(11):3416-25. doi: 10.1128/AEM.00362-14. Epub 2014 Mar 21. [PubMed:24657864 ]
  2. Di Cagno R, De Angelis M, De Pasquale I, Ndagijimana M, Vernocchi P, Ricciuti P, Gagliardi F, Laghi L, Crecchio C, Guerzoni ME, Gobbetti M, Francavilla R: Duodenal and faecal microbiota of celiac children: molecular, phenotype and metabolome characterization. BMC Microbiol. 2011 Oct 4;11:219. doi: 10.1186/1471-2180-11-219. [PubMed:21970810 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB011952
KNApSAcK IDC00035639
Chemspider ID10540
KEGG Compound IDC14499
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkHexadecane
METLIN IDNot Available
PubChem Compound11006
PDB IDR16
ChEBI ID45296
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Peters RF, White AM: The relationship between cyclic adenosine 3', 5' - monophosphate and biochemical events in rat skin after the induction of epidermal hyperplasia using hexadecane. Br J Dermatol. 1978 Mar;98(3):301-14. [PubMed:205235 ]
  2. Callaghan AV, Tierney M, Phelps CD, Young LY: Anaerobic biodegradation of n-hexadecane by a nitrate-reducing consortium. Appl Environ Microbiol. 2009 Mar;75(5):1339-44. doi: 10.1128/AEM.02491-08. Epub 2008 Dec 29. [PubMed:19114507 ]
  3. Huguet J, Cartana J, Arola L, Alemany M: Alterations of energy metabolism induced by hexadecane in mice. Arch Int Physiol Biochim. 1989 Oct;97(5):333-40. [PubMed:2480087 ]
  4. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .