2,6-Dimethylphenol (CHEM003823)

Record Information
Version1.0
Creation Date2014-09-11 05:20:00 UTC
Update Date2026-08-24 11:34:46 UTC
Accession NumberCHEM003823
Identification
Common Name2,6-Dimethylphenol
ClassSmall Molecule
Description
2,6-Dimethylphenol is found in alcoholic beverages. 2,6-Dimethylphenol is present in whisky and coffee. 2,6-Dimethylphenol is a flavouring ingredient 2,6-Dimethylphenol belongs to the family of 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.
Contaminant Sources
  • Clean Air Act Chemicals
  • EAFUS Chemicals
  • FooDB Chemicals
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
  • Sludge Chemicals
  • T3DB toxins
  • ToxCast & Tox21 Chemicals
Contaminant Type
  • Flavouring Agent
  • Food Toxin
  • Household Toxin
  • Metabolite
  • Natural Compound
  • Organic Compound
  • Pesticide
  • Plant Toxin
Chemical Structure
MOLSDF3D SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
2,6-XylenolMeSH
26-Dimethyl phenolChEMBL, HMDB
26-Dimethyl-phenolChEMBL, HMDB
26-DimethylphenolChEMBL, HMDB
1,3,2-XylenolHMDB
1,3-Dimethyl-2-hydroxybenzeneHMDB
1-Hydroxy-2, 6-dimethylbenzeneHMDB
1-Hydroxy-2,6-dimethylbenzeneHMDB
2,6-Dimethyl-phenolHMDB
2,6-Xylenol, 8ciHMDB
2-Hydroxy-1,3-dimethylbenzeneHMDB
2-Hydroxy-m-xyleneHMDB
FEMA 3249HMDB
m-2-XylenolHMDB
Chemical FormulaC8H10O
Average Molecular Mass122.164 g/mol
Monoisotopic Mass122.073 g/mol
CAS Registry Number576-26-1
IUPAC Name2,6-dimethylphenol
Traditional Name2,6-dimethylphenol
SMILESCC1=CC=CC(C)=C1O
InChI IdentifierInChI=1S/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3
InChI KeyNXXYKOUNUYWIHA-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
  • M-xylene
  • Xylene
  • O-cresol
  • 1-hydroxy-4-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginExogenous
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateSolid
AppearanceWhite powder.
Experimental Properties
PropertyValue
Melting Point49 °C
Boiling Point214°C (417.2°F)
Solubility6.05 mg/mL at 25 °C
Predicted Properties
PropertyValueSource
Water Solubility6.18 g/LALOGPS
logP2.32ALOGPS
logP2.7ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)10.73ChemAxon
pKa (Strongest Basic)-5.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity38.12 m³·mol⁻¹ChemAxon
Polarizability13.89 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)No indication of carcinogenicity to humans (not listed by IARC).
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0032150
FooDB IDFDB008878
Phenol Explorer IDNot Available
KNApSAcK IDC00052613
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB ID2MY
Wikipedia LinkNot Available
Chemspider ID13839174
ChEBI IDNot Available
PubChem Compound ID11335
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSLink
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.