Showing Compound Card for 2,5-Dimethylphenol (CDB006382)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraProtein targetPathwaysConcentrationsLinksReferencesXML
Record Information
Version1.0
Created at2021-01-13 17:43:44 UTC
Updated at2021-01-13 17:43:46 UTC
CannabisDB IDCDB006382
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name2,5-Dimethylphenol
Description2,5-Dimethylphenol, also known as 1,2,5-xylenol or 2-hydroxy-p-xylene, belongs to the class of organic compounds known as p-xylenols. These are aromatic compounds that contain a p-xylenol moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 4-positions, and at least one hydroxyl group. 2,5-Dimethylphenol is an extremely weak basic (essentially neutral) compound (based on its pKa). 2,5-Dimethylphenol is a sweet, bacon, and naphthyl tasting compound. Outside of the human body, 2,5-Dimethylphenol has been detected, but not quantified in, a few different foods, such as alcoholic beverages, arabica coffee, and coffee and coffee products. This could make 2,5-dimethylphenol a potential biomarker for the consumption of these foods. 2,5-Dimethylphenol is also a constituent of cannabis smoke. 2,5-Dimethylphenol is formed during the combustion of cannabis.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
25-DimethylphenolChEMBL, HMDB
25-Dimethyl-phenolChEMBL, HMDB
1,2,5-XylenolHMDB
1,4-Dimethyl-2-hydroxybenzeneHMDB
1-Hydroxy-2,5-dimethylbenzeneHMDB
2,5'-XylenolHMDB
2,5-Dimethyl phenolHMDB
2,5-Dimethyl-phenolHMDB
2,5-XylenolHMDB
2,5-Xylenol, 8ciHMDB
2-Hydroxy-P-xyleneHMDB
3,6-DimethylphenolHMDB
3,6-XylenolHMDB
6-Methyl-m-cresolHMDB
FEMA 3595HMDB
Hydroxy-P-xyleneHMDB
P-2-XylenolHMDB
P-XylenolHMDB
Chemical FormulaC8H10O
Average Molecular Weight122.1644
Monoisotopic Molecular Weight122.073164942
IUPAC Name2,5-dimethylphenol
Traditional Name2,5-dimethylphenol
CAS Registry NumberNot Available
SMILES
CC1=CC(O)=C(C)C=C1
InChI Identifier
InChI=1S/C8H10O/c1-6-3-4-7(2)8(9)5-6/h3-5,9H,1-2H3
InChI KeyNKTOLZVEWDHZMU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as p-xylenols. These are aromatic compounds that contain a p-xylenol moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 4-positions, and at least one hydroxyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassXylenes
Direct Parentp-Xylenols
Alternative Parents
Substituents
  • P-xylenol
  • P-xylene
  • O-cresol
  • M-cresol
  • 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
logP2.35ALOGPS
logP2.7ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)10.47ChemAxon
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
Polarizability13.99 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS2,5-Dimethylphenol, non-derivatized, GC-MS Spectrumsplash10-05i0-5900000000-0b63ea14970dee15cedbSpectrum
GC-MS2,5-Dimethylphenol, non-derivatized, GC-MS Spectrumsplash10-00di-8900000000-1425cd74879c3086c0baSpectrum
GC-MS2,5-Dimethylphenol, non-derivatized, GC-MS Spectrumsplash10-00di-8900000000-1425cd74879c3086c0baSpectrum
GC-MS2,5-Dimethylphenol, non-derivatized, GC-MS Spectrumsplash10-05fr-7900000000-836015716b2996224a2bSpectrum
GC-MS2,5-Dimethylphenol, non-derivatized, GC-MS Spectrumsplash10-00di-3900000000-2d64127f5ece7e1ccc6fSpectrum
GC-MS2,5-Dimethylphenol, non-derivatized, GC-MS Spectrumsplash10-05i0-5900000000-0b63ea14970dee15cedbSpectrum
GC-MS2,5-Dimethylphenol, non-derivatized, GC-MS Spectrumsplash10-00di-8900000000-1425cd74879c3086c0baSpectrum
GC-MS2,5-Dimethylphenol, non-derivatized, GC-MS Spectrumsplash10-00di-8900000000-1425cd74879c3086c0baSpectrum
GC-MS2,5-Dimethylphenol, non-derivatized, GC-MS Spectrumsplash10-05fr-7900000000-836015716b2996224a2bSpectrum
GC-MS2,5-Dimethylphenol, non-derivatized, GC-MS Spectrumsplash10-00di-3900000000-2d64127f5ece7e1ccc6fSpectrum
Predicted GC-MS2,5-Dimethylphenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-4900000000-14ef861a632bd3f0618eSpectrum
Predicted GC-MS2,5-Dimethylphenol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00fr-6900000000-1f78f294a8d53461e019Spectrum
Predicted GC-MS2,5-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-b8da4988f6af898d67e12016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-3900000000-af0fc36345f6890749822016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kdi-9200000000-4fcd75637b64e3b4da232016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-e85b46bbf9f892bcf76d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0900000000-1093825cba6916ba4ec42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9500000000-04ac034b2608ef8aad502016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-1900000000-493ff8252c0b6187420a2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-056r-9400000000-b3eaab7808f03a68089d2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9000000000-8d9e622c62072853b6092021-09-23View 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-7900000000-5d8b6aeb856295d7d8422021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9800000000-010cf97b5ac5d7fb7b802021-09-24View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0030540
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB002413
KNApSAcK IDC00052609
Chemspider ID13839128
KEGG Compound IDNot Available
BioCyc IDCPD-16609
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7267
PDB IDNot Available
ChEBI ID421375
References
General ReferencesNot Available