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Record Information
Version1.0
Creation Date2014-09-11 05:20:00 UTC
Update Date2016-11-09 01:09:13 UTC
Accession NumberCHEM003823
Identification
Common Name2,6-Dimethylphenol
ClassSmall Molecule
Description2,6-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
  • Plant Toxin
Chemical Structure
Thumb
Synonyms
ValueSource
26-Dimethyl phenolHMDB
26-Dimethyl-phenolHMDB
26-DimethylphenolHMDB
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
2,6-XylenolMeSH
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSsplash10-00di-3900000000-9b5f6494ca218c03206eView in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-05i0-8900000000-6952903111c603d9229dView in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-00di-9800000000-18a8beede2ffebb7acf4View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-05fr-7900000000-25623d364ea2e2daec20View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-05i0-8900000000-8a1b0af5939a912cc32fView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS)splash10-00fu-8900000000-8f9c7b7a59d4fb237f02View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-05i0-8900000000-6952903111c603d9229dView in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-00di-9800000000-18a8beede2ffebb7acf4View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-05fr-7900000000-25623d364ea2e2daec20View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-05i0-8900000000-8a1b0af5939a912cc32fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-656a3c18896c3e420d9dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-2900000000-6789ab1fffe1496b1752View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gbc-9100000000-b183d531d75f7ddf1106View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-67a3ee9ce567d04f8006View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0900000000-c0586196c5ab3ff267e4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9700000000-9ce80634a7f8a53d9884View in MoNA
MSMass Spectrum (Electron Ionization)splash10-05i0-9700000000-f5b0e950983b55b33fa2View in MoNA
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
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
DrugBank IDNot Available
HMDB IDHMDB0032150
FooDB IDFDB008878
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
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.