Showing Compound Card for Ditolylethane (CDB005752)

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Record Information
Version1.0
Created at2020-04-27 16:52:12 UTC
Updated at2021-01-04 18:49:14 UTC
CannabisDB IDCDB005752
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameDitolylethane
DescriptionDitolylethane or 2,3-Diphenylbutane is a dibenzyl derivative of butane in which two benzyl groups positioning at C2 and C-3 of butane. Ditolylethane belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Ditolylethane is also classified as a group of compounds known as bibenzyls. Bibenzyl is a compound containing two benzene rings linked together via ethane. Ditolylethane is a neutral, hydrophobic substance that is insoluble in water. Ditolylethane is a constituent of marijuana (cannabis) smoke and is formed during the combustion of cannabis ( Ref:DOI ).
Structure
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MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC16H18
Average Molecular Weight210.32
Monoisotopic Molecular Weight210.1409
IUPAC Name(3-phenylbutan-2-yl)benzene
Traditional Name(3-phenylbutan-2-yl)benzene
CAS Registry Number2726-21-8
SMILES
CC(C(C)C1=CC=CC=C1)C1=CC=CC=C1
InChI Identifier
InChI=1S/C16H18/c1-13(15-9-5-3-6-10-15)14(2)16-11-7-4-8-12-16/h3-14H,1-2H3
InChI KeyNGCFVIRRWORSML-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassStilbenes
Sub ClassNot Available
Direct ParentStilbenes
Alternative Parents
Substituents
  • Stilbene
  • Phenylpropane
  • Benzenoid
  • Monocyclic benzene moiety
  • Aromatic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP5.35ALOGPS
logP5.08ChemAxon
logS-5.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity69.49 m³·mol⁻¹ChemAxon
Polarizability25.51 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
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 ID19524
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound20735
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available