Showing Compound Card for Octadecane (CDB000155)

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Record Information
Version1.0
Created at2020-03-18 23:26:49 UTC
Updated at2020-12-07 19:07:11 UTC
CannabisDB IDCDB000155
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameOctadecane
DescriptionOctadecane, also known as CH3-[CH2]16-CH3 or oktadekan, is a straight-chain alkane carrying 18 carbon atoms. It belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons and therefore consist entirely of hydrogen atoms and saturated carbon atoms. Thus, octadecane is a hydrocarbon lipid molecule. Octadecane is an odorless white crystal or powder that is very hydrophobic, practically insoluble in water, and relatively neutral. Octadecane is an alkane taste. It has been detected in papaya, corianders, sunflowers, kohlrabis, and parsnips. This could make octadecane a potential biomarker for the consumption of these foods. Octadecane is also found in cannabis plants (PMID: 6991645 ). Octadecane, in addition to other flavonoids, alyloids and sugars, extracted from the root of Trichosanthes dioica, exhibited antimicrobial activity against Proteus mirabilis and Bacillus subtilis Ref:DOI )
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
CH3-[CH2]16-CH3ChEBI
N-OctadecaneChEBI
OktadekanChEBI
Octadecane, 1-(14)C-labeled CPDMeSH
Octadecane, 14C-labeled CPDMeSH
Chemical FormulaC18H38
Average Molecular Weight254.49
Monoisotopic Molecular Weight254.2974
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

Industrial application:

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point28 °CNot Available
Boiling Point317 °CWikipedia
Water Solubility6.0e-06 mg/mL at 25 °CNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-052f-9000000000-4262895fbae5afefcf542015-03-01View Spectrum
GC-MSOctadecane, non-derivatized, GC-MS Spectrumsplash10-00dr-9200000000-15f2c687cc6b1e0b799eSpectrum
GC-MSOctadecane, non-derivatized, GC-MS Spectrumsplash10-0a4l-9000000000-57d32abbd4d744a3ed5aSpectrum
GC-MSOctadecane, non-derivatized, GC-MS Spectrumsplash10-0a4l-9000000000-354d03fbe6dc8057cf34Spectrum
GC-MSOctadecane, non-derivatized, GC-MS Spectrumsplash10-0596-9000000000-b09d63469160a7383701Spectrum
GC-MSOctadecane, non-derivatized, GC-MS Spectrumsplash10-0a4i-9000000000-43dac811921ac7f1d82cSpectrum
GC-MSOctadecane, non-derivatized, GC-MS Spectrumsplash10-0udi-0190000000-e095b5b638fe9b51c642Spectrum
GC-MSOctadecane, non-derivatized, GC-MS Spectrumsplash10-00dr-9200000000-15f2c687cc6b1e0b799eSpectrum
Predicted GC-MSOctadecane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01r6-7920000000-5ce636d46c02ab74e321Spectrum
Predicted GC-MSOctadecane, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0090000000-77b2d16c72e8ee52d3032016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-5690000000-b4b03ebb07c8f21d375e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9310000000-6ef243895e989eb4907a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0090000000-1f5de09ba5206ee2db8b2016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0090000000-5385c5cc68f81cf20f4e2016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udr-6970000000-74b90b8231c48316e7fe2016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-2090000000-8f44d687607d0b5a50d42021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9220000000-945a01ebf82d4a36b79c2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-637f7a213d53e2b3290f2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0090000000-3888b814c6299cd981dc2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0090000000-3888b814c6299cd981dc2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-1490000000-48faac196f620f6819cd2021-09-24View 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 IDHMDB0033721
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
References
General References
  1. 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 ]