Showing Compound Card for 2,3-Dimethylphenol (CDB005845)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraProtein targetPathwaysConcentrationsLinksReferencesXML
Record Information
Version1.0
Created at2020-04-27 17:02:18 UTC
Updated at2021-01-04 18:49:25 UTC
CannabisDB IDCDB005845
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name2,3-Dimethylphenol
Description2,3-Dimethylphenol, also known as 2,3-Xylenol or 3-hydroxy-O-xylene, 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. 2,3-Dimethylphenol is one of the six structural isomers of dimethylphenol or xylenol wherein two methyl groups are substituted at different positions of the phenol ring. 2,3-Dimethylphenol can also be classified as a xylenol. The six isomeric xylenols have similar physical properties. 2,3-Dimethylphenol exists as a crystalline solid that is slightly soluble in water. 2,3-Dimethylphenol and other xylenols are traditionally extracted from coal tar. Coal tar is the thick dark liquid that is produced in the production of coke or coal gas from coal. Xylenols are used in the manufacture of antioxidants. 2,3-Dimethylphenol is a phenolic tasting compound with a chemical, musty odor. 2,3-Dimethylphenol has been detected, but not quantified in beer, lettuce, arabica coffee and tea which makes 2,3-dimethylphenol a potential biomarker for the consumption of these foods. Dimethylphenols are found in cannabis smoke. 2,3-Dimethylphenol is formed during the combustion of cannabis ( Ref:DOI ).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,2,3-XylenolHMDB
2,3-XylenolHMDB
3-Hydroxy-O-xyleneHMDB
O-3-XylenolHMDB
Vic-O-xylenolHMDB
Chemical FormulaC8H10O
Average Molecular Weight122.16
Monoisotopic Molecular Weight122.0732
IUPAC Name2,3-dimethylphenol
Traditional Name2,3-dimethylphenol
CAS Registry Number526-75-0
SMILES
CC1=C(C)C(O)=CC=C1
InChI Identifier
InChI=1S/C8H10O/c1-6-4-3-5-8(9)7(6)2/h3-5,9H,1-2H3
InChI KeyQWBBPBRQALCEIZ-UHFFFAOYSA-N
Chemical Taxonomy
Description 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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassCresols
Direct ParentOrtho cresols
Alternative Parents
Substituents
  • O-xylene
  • Xylene
  • O-cresol
  • M-cresol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point75 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility4.57 mg/mL at 25 °CNot Available
logP2.48Not Available
Predicted Properties
PropertyValueSource
logP2.34ALOGPS
logP2.7ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)10.48ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity38.12 m³·mol⁻¹ChemAxon
Polarizability13.84 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS2,3-Dimethylphenol, non-derivatized, GC-MS Spectrumsplash10-0adi-6900000000-3ac5300f3e71fb52e12dSpectrum
GC-MS2,3-Dimethylphenol, non-derivatized, GC-MS Spectrumsplash10-05i0-8900000000-3b3350d848cc8afdd0e2Spectrum
GC-MS2,3-Dimethylphenol, non-derivatized, GC-MS Spectrumsplash10-05i0-8900000000-51d723e665d09753d245Spectrum
GC-MS2,3-Dimethylphenol, non-derivatized, GC-MS Spectrumsplash10-0adi-6900000000-3ac5300f3e71fb52e12dSpectrum
GC-MS2,3-Dimethylphenol, non-derivatized, GC-MS Spectrumsplash10-05i0-8900000000-3b3350d848cc8afdd0e2Spectrum
GC-MS2,3-Dimethylphenol, non-derivatized, GC-MS Spectrumsplash10-05i0-8900000000-51d723e665d09753d245Spectrum
Predicted GC-MS2,3-Dimethylphenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-5900000000-6d3a2b764669c2b9ae97Spectrum
Predicted GC-MS2,3-Dimethylphenol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00fu-7900000000-8b03283ba96f632c8fc8Spectrum
Predicted GC-MS2,3-Dimethylphenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-9d491d780c6f5e5be58f2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-3900000000-4c98bbbf34096c768b622016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-1029-9100000000-c64141bf91bceb2595572016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-d65dd8473638a08aac102016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0900000000-7479370ac382e82a99032016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05fr-9500000000-04a0e609dc88df5f860f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-3900000000-5b62385bf049d5cf284e2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-4900000000-493f64849c4cc668c07f2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fvi-9000000000-e3a105276033c65a223d2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-99acd0a74fdc923b28382021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-2900000000-0ab9a2e2d25c035e378e2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0g4i-9700000000-4dece85c9f1422dcf0f22021-09-24View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0032148
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB004551
KNApSAcK IDC00052590
Chemspider ID13839151
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10687
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available