Showing Compound Card for Alpha-alpha-Dimethylphenol (CDB006066)

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Record Information
Version1.0
Created at2020-04-27 17:25:57 UTC
Updated at2021-01-05 16:37:39 UTC
CannabisDB IDCDB006066
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameAlpha-alpha-Dimethylphenol
Description2,6-Dimethylphenol, also known as 2,6-xylenol, belongs to the class of organic compounds known as ortho cresols. These are organic compounds containing an ortho-cresol moiety, which consists of a benzene bearing one hydroxyl group at ring positions 1 and 2, respectively. 2,6-Dimethylphenol is an extremely weak basic (essentially neutral) compound (based on its pKa). 2,6-Dimethylphenol is a sweet, coffee, and medicinal tasting compound. Outside of the human body, 2,6-Dimethylphenol has been detected, but not quantified in, alcoholic beverages and coffee and coffee products. This could make 2,6-dimethylphenol a potential biomarker for the consumption of these foods. 2,6-Dimethylphenol is a potentially toxic compound. 2,6-Dimethylphenol is also a constituent of cannabis smoke. 2,6-Dimethylphenol is formed during the combustion of cannabis.
Structure
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MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC15H16O
Average Molecular Weight212.29
Monoisotopic Molecular Weight212.1201
IUPAC Name2-(2-phenylpropan-2-yl)phenol
Traditional Name2-(2-phenylpropan-2-yl)phenol
CAS Registry Number18168-40-6
SMILES
CC(C)(C1=CC=CC=C1)C1=CC=CC=C1O
InChI Identifier
InChI=1S/C15H16O/c1-15(2,12-8-4-3-5-9-12)13-10-6-7-11-14(13)16/h3-11,16H,1-2H3
InChI KeyCJWNFAKWHDOUKL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylmethanes
Direct ParentDiphenylmethanes
Alternative Parents
Substituents
  • Diphenylmethane
  • Phenylpropane
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • 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
logP4.58ALOGPS
logP4.35ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)10.43ChemAxon
pKa (Strongest Basic)-5.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity77.29 m³·mol⁻¹ChemAxon
Polarizability24.16 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
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 ID109977
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound123377
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available