Showing Compound Card for Hexadecane (CDB000153)

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Record Information
Version1.0
Created at2020-03-18 23:26:45 UTC
Updated at2020-12-07 19:07:11 UTC
CannabisDB IDCDB000153
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameHexadecane
DescriptionHexadecane, also known as cetan or CH3-[CH2]14-CH3, is a straight-chain alkane with 16 carbon atoms. It belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2, and consist entirely of hydrogen atoms and saturated carbon atoms. Hexadecane is a hydrocarbon lipid molecule that is very hydrophobic, practically insoluble in water, and relatively neutral. Hexadecane is an alkane taste. It is found in highest concentrations in black walnuts. Hexadecane has also been detected in allspices, cucumbers, tea, orange bell peppers, and herbs and spices. This could make hexadecane a potential biomarker for the consumption of these foods. Hexadecane has been associated with certain gastrointestinal diseases, such as ulcerative colitis, resulting from Clostridium difficile and Campylobacter jejuni infections (PMID: 17314143 ). Hexadecane has a role as a plant metabolite as a volatile oil component. Hexadecane is also found in cannabis plants (PMID: 6991645 )
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
CetanChEBI
CetaneChEBI
CH3-[CH2]14-CH3ChEBI
HexadekanChEBI
N-CetaneChEBI
N-HexadecaneChEBI
ZetanChEBI
1,2-EpoxyhexadecaneHMDB
CNSHMDB
Chemical FormulaC16H34
Average Molecular Weight226.44
Monoisotopic Molecular Weight226.2661
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
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

Industrial application:

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point18.17 °CNot Available
Boiling Point287 °CWikipedia
Water Solubility9.0e-07 mg/mL at 25 °CNot Available
logP8.859Wikipedia
Predicted Properties
PropertyValueSource
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
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-0a4l-9000000000-ae8fda7f3222bbeedb072015-03-01View Spectrum
GC-MSHexadecane, non-derivatized, GC-MS Spectrumsplash10-000i-9300000000-7c0a904fd73b77e2d85bSpectrum
GC-MSHexadecane, non-derivatized, GC-MS Spectrumsplash10-052f-9000000000-8393983fcf59dd400873Spectrum
GC-MSHexadecane, non-derivatized, GC-MS Spectrumsplash10-052f-9000000000-2ba63d5e4e2ba2027b77Spectrum
GC-MSHexadecane, non-derivatized, GC-MS Spectrumsplash10-0a4i-9000000000-b0449813985ea9c60d4fSpectrum
GC-MSHexadecane, non-derivatized, GC-MS Spectrumsplash10-004i-1190000000-d1910f019008f4335ef4Spectrum
GC-MSHexadecane, non-derivatized, GC-MS Spectrumsplash10-000i-9300000000-7c0a904fd73b77e2d85bSpectrum
GC-MSHexadecane, non-derivatized, GC-MS Spectrumsplash10-000j-9400000000-07019529b77dddb3eb59Spectrum
Predicted GC-MSHexadecane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-06tf-8900000000-598cc0f357d4b2a07c66Spectrum
Predicted GC-MSHexadecane, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0090000000-1ff70e84008305660f6b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-6690000000-e55d43749a2a92dbc7432016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9200000000-807d13cd8b095671a0fe2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0090000000-70a6619ab87189ca83872016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0090000000-36e8d1674a475c252a932016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-6940000000-52cbf625160bfe7656732016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-5290000000-95b5049afb89fee7340e2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9200000000-fbdc60b64316013495372021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-ba3664fd28e21704547f2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0090000000-c9cdf1e49f75010ec1b92021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0090000000-c9cdf1e49f75010ec1b92021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-2690000000-2416b2132fb1a63859692021-09-24View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental)Spectrum
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0033792
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
General References
  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. doi: 10.1096/fj.06-6927com. Epub 2007 Feb 21. [PubMed:17314143 ]
  2. Turner CE, Elsohly MA, Boeren EG: Constituents of Cannabis sativa L. XVII. A review of the natural constituents. J Nat Prod. 1980 Mar-Apr;43(2):169-234. doi: 10.1021/np50008a001. [PubMed:6991645 ]