<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4881</id>
  <title>T3D4826</title>
  <common-name>3,4-Dimethylphenol</common-name>
  <description>3,4-Dimethylphenol is found in coffee and coffee products. 3,4-Dimethylphenol is present in coffee. 3,4-Dimethylphenol is a flavouring ingredient. 3,4-Dimethylphenol belongs to the family of Meta Cresols. These are aromatic compounds containing a meta-cresol moiety, which consists of a benzene ring bearing a methyl group and an hydroxyl group at ring positions 1 and 3, respectively.</description>
  <cas>95-65-8</cas>
  <pubchem-id>7249</pubchem-id>
  <chemical-formula>C8H10O</chemical-formula>
  <weight>122.16</weight>
  <appearance>White powder.</appearance>
  <melting-point>62 - 64°C</melting-point>
  <boiling-point nil="true"/>
  <density nil="true"/>
  <solubility>4.76 mg/mL at 25°C</solubility>
  <specific-gravity nil="true"/>
  <flash-point nil="true"/>
  <vapour-pressure nil="true"/>
  <route-of-exposure nil="true"/>
  <target nil="true"/>
  <mechanism-of-toxicity nil="true"/>
  <metabolism nil="true"/>
  <toxicity nil="true"/>
  <lethaldose nil="true"/>
  <carcinogenicity>No indication of carcinogenicity to humans (not listed by IARC).</carcinogenicity>
  <use-source>3,4-Dimethylphenol is found in coffee and coffee products.</use-source>
  <min-risk-level nil="true"/>
  <health-effects nil="true"/>
  <symptoms nil="true"/>
  <treatment nil="true"/>
  <created-at type="dateTime">2014-09-11T05:18:08Z</created-at>
  <updated-at type="dateTime">2026-04-17T19:47:16Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia nil="true"/>
  <uniprot-id nil="true"/>
  <kegg-compound-id nil="true"/>
  <omim-id nil="true"/>
  <chebi-id>39839</chebi-id>
  <biocyc-id nil="true"/>
  <ctd-id nil="true"/>
  <stitch-id nil="true"/>
  <drugbank-id>DB04052</drugbank-id>
  <pdb-id>2MP</pdb-id>
  <actor-id nil="true"/>
  <organism nil="true"/>
  <export type="boolean">true</export>
  <metabolizing-proteins nil="true"/>
  <transporting-proteins nil="true"/>
  <moldb-smiles>CC1=CC=C(O)C=C1C</moldb-smiles>
  <moldb-formula>C8H10O</moldb-formula>
  <moldb-inchi>InChI=1S/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3</moldb-inchi>
  <moldb-inchikey>YCOXTKKNXUZSKD-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>2.23</logp>
  <hmdb-id>HMDB32151</hmdb-id>
  <chembl-id>CHEMBL192008</chembl-id>
  <chemspider-id>13839105</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>&lt;p&gt;Jakob Oren, Michael Zviely, Joshua Hermolin, &amp;#8220;Process for the preparation of 2,3-dimethylphenol and of 3,4-dimethylphenol.&amp;#8221; U.S. Patent US5118877, issued January, 1990.&lt;/p&gt;</synthesis-reference>
  <structure-image-caption nil="true"/>
  <chemdb-id>CHEM003782</chemdb-id>
  <dsstox-id>DTXSID4024062</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00003137</susdat-id>
  <iupac>3,4-dimethylphenol</iupac>
</compound>
