<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4922</id>
  <title>T3D4867</title>
  <common-name>2,6-Dimethylphenol</common-name>
  <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.</description>
  <cas>576-26-1</cas>
  <pubchem-id>11335</pubchem-id>
  <chemical-formula>C8H10O</chemical-formula>
  <weight>122.16</weight>
  <appearance>White powder.</appearance>
  <melting-point>49 °C</melting-point>
  <boiling-point>214°C (417.2°F)</boiling-point>
  <density nil="true"/>
  <solubility>6.05 mg/mL at 25 °C</solubility>
  <specific-gravity nil="true"/>
  <flash-point nil="true"/>
  <vapour-pressure nil="true"/>
  <route-of-exposure></route-of-exposure>
  <target nil="true"/>
  <mechanism-of-toxicity></mechanism-of-toxicity>
  <metabolism></metabolism>
  <toxicity></toxicity>
  <lethaldose></lethaldose>
  <carcinogenicity>No indication of carcinogenicity to humans (not listed by IARC).</carcinogenicity>
  <use-source></use-source>
  <min-risk-level></min-risk-level>
  <health-effects></health-effects>
  <symptoms></symptoms>
  <treatment></treatment>
  <created-at type="dateTime">2014-09-11T05:20:00Z</created-at>
  <updated-at type="dateTime">2026-04-17T16:17:49Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia></wikipedia>
  <uniprot-id></uniprot-id>
  <kegg-compound-id nil="true"/>
  <omim-id></omim-id>
  <chebi-id nil="true"/>
  <biocyc-id nil="true"/>
  <ctd-id></ctd-id>
  <stitch-id></stitch-id>
  <drugbank-id nil="true"/>
  <pdb-id>2MY</pdb-id>
  <actor-id></actor-id>
  <organism nil="true"/>
  <export type="boolean">true</export>
  <metabolizing-proteins nil="true"/>
  <transporting-proteins nil="true"/>
  <moldb-smiles>CC1=CC=CC(C)=C1O</moldb-smiles>
  <moldb-formula>C8H10O</moldb-formula>
  <moldb-inchi>InChI=1S/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3</moldb-inchi>
  <moldb-inchikey>NXXYKOUNUYWIHA-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">122.1644</moldb-average-mass>
  <moldb-mono-mass type="decimal">122.073164942</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Solid</state>
  <logp>2.36</logp>
  <hmdb-id>HMDB32150</hmdb-id>
  <chembl-id>CHEMBL30106</chembl-id>
  <chemspider-id>13839174</chemspider-id>
  <structure-image-file-name nil="true"/>
  <structure-image-content-type nil="true"/>
  <structure-image-file-size type="integer" nil="true"/>
  <structure-image-updated-at type="dateTime" nil="true"/>
  <biodb-id nil="true"/>
  <synthesis-reference nil="true"/>
  <structure-image-caption nil="true"/>
  <chemdb-id>CHEM003823</chemdb-id>
  <dsstox-id>DTXSID9024063</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00004310</susdat-id>
  <iupac nil="true"/>
  <moldb-polar-surface-area>20.23</moldb-polar-surface-area>
  <moldb-refractivity>38.121300000000005</moldb-refractivity>
  <moldb-polarizability>13.888391922489783</moldb-polarizability>
  <moldb-rotatable-bond-count>0</moldb-rotatable-bond-count>
  <moldb-acceptor-count>1</moldb-acceptor-count>
  <moldb-donor-count>1</moldb-donor-count>
  <moldb-pka-strongest-acidic>10.732210941363796</moldb-pka-strongest-acidic>
  <moldb-pka-strongest-basic>-5.447978687051056</moldb-pka-strongest-basic>
  <moldb-physiological-charge>0</moldb-physiological-charge>
  <moldb-number-of-rings>1</moldb-number-of-rings>
  <moldb-alogps-logp>2.32</moldb-alogps-logp>
  <moldb-alogps-logs>-1.30</moldb-alogps-logs>
  <moldb-alogps-solubility>6.18e+00 g/l</moldb-alogps-solubility>
</compound>
