Showing Compound Card for Decane (CDB000147)

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Record Information
Version1.0
Created at2020-03-18 23:26:31 UTC
Updated at2020-11-18 16:34:51 UTC
CannabisDB IDCDB000147
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameDecane
DescriptionDecane, also known as n-Decane or CH3-[CH2]8-CH3, is a straight-chain alkane with 10 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. N-decane is a hydrocarbon lipid molecule that is very hydrophobic, practically insoluble in water, and relatively neutral. N-Decane is an alkane taste. N-Decane is found in highest concentrations in common oregano and safflowers and also in corns, sweet bay, and sweet cherries ( Ref:DOI ). Decane is also found in Cannabis plants (PMID: 6991645 ) and in cannabis smoke ( Ref:DOI ). It is volatilized during the combustion of cannabis.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
CH3-[CH2]8-CH3ChEBI
DekanChEBI
N-DekanChEBI
DecaneHMDB
N-DecaneChEBI
Chemical FormulaC10H22
Average Molecular Weight142.28
Monoisotopic Molecular Weight142.1722
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:

Role

Environmental role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point−30.5 - −29.2 °CWikipedia
Boiling Point173.8 - 174.4 °CWikipedia
Water SolubilityNot AvailableNot Available
logP5.802Wikipedia
Predicted Properties
PropertyValueSource
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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-052f-9000000000-04ad887815740c3910a52014-09-20View Spectrum
GC-MSDecane, non-derivatized, GC-MS Spectrumsplash10-00di-9000000000-9df97e31eebb5e71f4deSpectrum
GC-MSDecane, non-derivatized, GC-MS Spectrumsplash10-000i-9000000000-9f57f6bcf77f0eac8db3Spectrum
GC-MSDecane, non-derivatized, GC-MS Spectrumsplash10-052f-9000000000-eaff23c4d9aac623bf75Spectrum
GC-MSDecane, non-derivatized, GC-MS Spectrumsplash10-052f-9000000000-17ab8ba53e53f7df1609Spectrum
GC-MSDecane, non-derivatized, GC-MS Spectrumsplash10-0006-9800000000-315facd0cd21bf8a5979Spectrum
GC-MSDecane, non-derivatized, GC-MS Spectrumsplash10-00di-9000000000-9df97e31eebb5e71f4deSpectrum
Predicted GC-MSDecane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-05bo-9100000000-2e88ad716e79e280d38dSpectrum
Predicted GC-MSDecane, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-1b58045e319c12e352542016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-4900000000-1ffce5ce659fec4bafcb2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-2922293d4fa6e40815792016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-bdbad94f5bf0013e81c02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0900000000-b404a7c183315a3cde5b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9700000000-410e228da98c1128e07e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-13ee864c22c4eb290bec2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0900000000-13ee864c22c4eb290bec2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-8900000000-ebadd46bfefd213471f02021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-9100000000-a4039cec7c3a7f05e1502021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9000000000-2a5c3432c5d2069e1abc2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-9379596c5d6a79844be72021-09-24View 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 IDHMDB0031450
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB005890
KNApSAcK IDC00048375
Chemspider ID14840
KEGG Compound IDNot Available
BioCyc IDCPD-9287
BiGG IDNot Available
Wikipedia LinkDecane
METLIN IDNot Available
PubChem Compound15600
PDB IDD10
ChEBI ID41808
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 ]