Showing Compound Card for n-Dodecane (CDB000149)

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Record Information
Version1.0
Created at2020-03-18 23:26:36 UTC
Updated at2020-11-18 16:34:51 UTC
CannabisDB IDCDB000149
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Namen-Dodecane
DescriptionN-dodecane, also known as bihexyl or CH3-[CH2]10-CH3, 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-dodecane is a hydrocarbon lipid molecule that is very hydrophobic molecule, practically insoluble in water, and relatively neutral. N-dodecane is found in higher concentrations in black walnuts and butter and lower amounts in lamb, cocoa, dill, wild strawberry, peas, tea and papaya ( Ref:DOI ). It was detected in garden tomatoes. Dodecane is also found in Cannabis plants (PMID: 6991645 ) and in cannabis smoke ( Ref:DOI ). It is volatilized during the combustion of cannabis.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
BihexylChEBI
CH3-[CH2]10-CH3ChEBI
DihexylChEBI
DodekanChEBI
Adakane 12HMDB
DodecaneHMDB
DuodecaneHMDB
N-DodecaneChEBI
Chemical FormulaC12H26
Average Molecular Weight170.33
Monoisotopic Molecular Weight170.2035
IUPAC Namedodecane
Traditional Namedodecane
CAS Registry Number112-40-3
SMILES
CCCCCCCCCCCC
InChI Identifier
InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3
InChI KeySNRUBQQJIBEYMU-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:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point-9.6 °CNot Available
Boiling Point214 to 218 °CWikipedia
Water Solubility3.7e-06 mg/mL at 25 °CNot Available
logP6.10Not Available
Predicted Properties
PropertyValueSource
logP6.42ALOGPS
logP5.8ChemAxon
logS-6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity57.01 m³·mol⁻¹ChemAxon
Polarizability24.83 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSn-Dodecane, non-derivatized, GC-MS Spectrumsplash10-00di-9000000000-0d2ee31199fa78ad1923Spectrum
GC-MSn-Dodecane, non-derivatized, GC-MS Spectrumsplash10-052f-9000000000-e297100d4245d91a3893Spectrum
GC-MSn-Dodecane, non-derivatized, GC-MS Spectrumsplash10-052f-9000000000-a4f0cf165600c30ffaefSpectrum
GC-MSn-Dodecane, non-derivatized, GC-MS Spectrumsplash10-052f-9000000000-60adc4e587abee13f129Spectrum
GC-MSn-Dodecane, non-derivatized, GC-MS Spectrumsplash10-014i-4900000000-77ecfe81dc6e88ed28faSpectrum
GC-MSn-Dodecane, non-derivatized, GC-MS Spectrumsplash10-00di-9000000000-0d2ee31199fa78ad1923Spectrum
Predicted GC-MSn-Dodecane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-05bp-9300000000-1ccc27343d7e787ee3f1Spectrum
Predicted GC-MSn-Dodecane, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-21e062aa96ec16e893922016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-4900000000-5e4acc12c0c521f692cf2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9100000000-571ef8f4f8e666b8fc692016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-9bad2e117436ac812c2f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0900000000-8ae4075807f6155db3c52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-7900000000-5a5d553d01e358a749702016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-d6c880cdece8715972362021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0900000000-d6c880cdece8715972362021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-4900000000-866fe5a3e6e6a801157a2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0kg9-9300000000-1210f6acc3cdafa81c0f2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4u-9000000000-cefd79d4393ddc0a63fd2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-c0b7df4f608194aa53652021-09-24View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0031444
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB004726
KNApSAcK IDC00001248
Chemspider ID7890
KEGG Compound IDC08374
BioCyc IDCPD-9290
BiGG IDNot Available
Wikipedia LinkDodecane
METLIN IDNot Available
PubChem Compound8182
PDB IDNot Available
ChEBI ID28817
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 ]