Showing Compound Card for 2,6-Diterbutylnaphthalene (CDB005757)

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Record Information
Version1.0
Created at2020-04-27 16:52:41 UTC
Updated at2021-01-04 18:49:14 UTC
CannabisDB IDCDB005757
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name2,6-Diterbutylnaphthalene
Description2,6-Di-tert-butylnaphthalene or Naphthalene, 2,6-bis(1,1-dimethylethyl)- belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. 2,6-Di-tert-butylnaphthalene is one of several structural isomers of di-tert-butylnaphthalene wherein two tert-butyll groups are substituted at different positions of naphthalene. 2,6-Di-tert-butylnaphthalene is possibly neutral. Di-tert-butylnaphthalenes are found in marijuana (cannabis) smoke. 2,6-Di-tert-butylnaphthalene is formed during the combustion of cannabis ( Ref:DOI ).
Structure
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MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC18H24
Average Molecular Weight240.39
Monoisotopic Molecular Weight240.1878
IUPAC Name2,6-di-tert-butylnaphthalene
Traditional Name2,6-di-tert-butylnaphthalene
CAS Registry Number3905-64-4
SMILES
CC(C)(C)C1=CC2=CC=C(C=C2C=C1)C(C)(C)C
InChI Identifier
InChI=1S/C18H24/c1-17(2,3)15-9-7-14-12-16(18(4,5)6)10-8-13(14)11-15/h7-12H,1-6H3
InChI KeyTZGXZNWUOXLMFL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNot Available
Direct ParentNaphthalenes
Alternative Parents
Substituents
  • Naphthalene
  • Aromatic hydrocarbon
  • Polycyclic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Not Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP6.88ALOGPS
logP6.05ChemAxon
logS-6.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity79.84 m³·mol⁻¹ChemAxon
Polarizability30.83 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID69916
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound77509
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available