Showing Compound Card for 3,5-Dimethylphenol (CDB005844)

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Record Information
Version1.0
Created at2020-04-27 17:02:12 UTC
Updated at2021-01-04 18:49:25 UTC
CannabisDB IDCDB005844
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name3,5-Dimethylphenol
Description3,5-Dimethylphenol, also known as 3,5-Xylenol or sym-m-xylenol is a dimethylated derivative of phenol. It belongs to the class of organic compounds known as meta-cresols. These are aromatic compounds containing a meta-cresol moiety, which consists of a benzene ring bearing a methyl group and a hydroxyl group at ring positions 1 and 3, respectively. 3,5-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. 3,5-Dimethylphenol can also be classified as a xylenol. The six isomeric xylenols have similar physical properties. 3,5-Dimethylphenol appears as a colorless, off-white crystalline solid that is slightly soluble in water. 3,5-Dimethylphenol along with 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. 3,5-Dimethylphenol has a balsamic coffee odor and is used as a flavor and fragrance agent. 3,5-Dimethylphenol has been detected in coffee and tamarind fruit, which makes 3,5-dimethylphenol a potential biomarker for the consumption of these foods. Dimethylphenols are found in cannabis smoke. 3,5-Dimethylphenol is formed during the combustion of cannabis ( Ref:DOI ).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,3,5-XylenolChEBI
1,5-Dimethyl-3-hyperoxybenzeneChEBI
3,5-DMPChEBI
Sym-m-xylenolChEBI
3,5-XylenolHMDB
XylenolHMDB
Chemical FormulaC8H10O
Average Molecular Weight122.16
Monoisotopic Molecular Weight122.0732
IUPAC Name3,5-dimethylphenol
Traditional Name3,5-dimethylphenol
CAS Registry Number108-68-9
SMILES
CC1=CC(O)=CC(C)=C1
InChI Identifier
InChI=1S/C8H10O/c1-6-3-7(2)5-8(9)4-6/h3-5,9H,1-2H3
InChI KeyTUAMRELNJMMDMT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as meta cresols. These are aromatic compounds containing a meta-cresol moiety, which consists of a benzene ring bearing a methyl group and a hydroxyl group at ring positions 1 and 3, respectively.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassCresols
Direct ParentMeta cresols
Alternative Parents
Substituents
  • M-xylene
  • Xylene
  • 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 Descriptors
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
logP2.38ALOGPS
logP2.7ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)10.25ChemAxon
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
Polarizability14.04 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-05fr-4900000000-2c95ac2ac7cfcbe797752014-10-20View Spectrum
Predicted GC-MS3,5-Dimethylphenol, 1 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3,5-Dimethylphenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-1900000000-deb975455ba74854f777Spectrum
Predicted GC-MS3,5-Dimethylphenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3,5-Dimethylphenol, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-4e110f1dfb55208fe2ff2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0900000000-5c875014c1896ef8f3282016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06di-8900000000-8cb010e2ddcd06b1fe402016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-22bb8cc8af7050ee316e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0900000000-22bb8cc8af7050ee316e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-5900000000-929f666ef71b248d90862016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05fr-0900000000-dd2eeb6fa1d1dcc4aed52021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-2900000000-c33cf680ee828049ec312021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ar0-9200000000-dc7f2a350f44819de0182021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-99acd0a74fdc923b28382021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0900000000-3e316626c385445703122021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00xu-9400000000-5457cbe1385b18ae7b4c2021-10-12View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental)Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Spectrum
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0246064
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB007241
KNApSAcK IDC00050416
Chemspider ID13839110
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7948
PDB IDNot Available
ChEBI ID38572
References
General ReferencesNot Available