<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 02:01:39 UTC</creation_date>
  <update_date>2026-03-31 19:19:40 UTC</update_date>
  <accession/>
  <common_name>2,6-DIMETHOXYPHENOL</common_name>
  <class>SmallMolecule</class>
  <description>2,6-DIMETHOXYPHENOL belongs to the methoxyphenols, a subclass of phenols within the organic compounds. This benzenoid compound has the chemical formula C8H10O3 and an average molecular weight of 154.16 g/mol. Industrially, it is utilized as a fragrance, as well as a nutrient and flavouring agent.

The compound is found in or released from 19 recorded sources across various sectors. Within food, food processing and cookware, it is associated with food contact materials, cellar tools, food preservation, the preparation of vinegar, and fermentation processes for beer, among two other sources. In the category of household cleaning and consumer products, it is linked to soap detergents, perfumes within detergents and soaps, cigar cigarettes, tobacco product cases, other smoking requisites, and one additional source. Its presence is also recorded in electrical and electronic equipment, specifically in electrodes, hybrid capacitors, cores yokes or armatures, conductors or conductive bodies characterised by the conductive materials, and electrically stimulated smoking devices. Additionally, it is found in building and construction materials, specifically ladders. Recorded exposure routes for 2,6-DIMETHOXYPHENOL include touch, oral, and inhalation.</description>
  <categories/>
  <types/>
  <synonyms/>
  <chemical_formula>C8H10O3</chemical_formula>
  <average_molecular_weight>154.1632</average_molecular_weight>
  <monisotopic_moleculate_weight>154.062994186</monisotopic_moleculate_weight>
  <iupac_name>2,6-dimethoxyphenol</iupac_name>
  <traditional_iupac>2,6-dimethoxyphenol</traditional_iupac>
  <cas_registry_number>91-10-1</cas_registry_number>
  <smiles>COC1=CC=CC(OC)=C1O</smiles>
  <inchi>InChI=1S/C8H10O3/c1-10-6-4-3-5-7(11-2)8(6)9/h3-5,9H,1-2H3</inchi>
  <inchikey>KLIDCXVFHGNTTM-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Benzenoids</super_class>
    <class>Phenols</class>
    <sub_class>Methoxyphenols</sub_class>
    <direct_parent>Methoxyphenols</direct_parent>
    <alternate_parents>
      <alternative_parent>1-hydroxy-4-unsubstituted benzenoids</alternative_parent>
      <alternative_parent>Alkyl aryl ethers</alternative_parent>
      <alternative_parent>Anisoles</alternative_parent>
      <alternative_parent>Dimethoxybenzenes</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Phenoxy compounds</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>1-hydroxy-4-unsubstituted benzenoid</substituent>
      <substituent>Alkyl aryl ether</substituent>
      <substituent>Anisole</substituent>
      <substituent>Aromatic homomonocyclic compound</substituent>
      <substituent>Dimethoxybenzene</substituent>
      <substituent>Ether</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>M-dimethoxybenzene</substituent>
      <substituent>Methoxybenzene</substituent>
      <substituent>Methoxyphenol</substituent>
      <substituent>Monocyclic benzene moiety</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Phenol ether</substituent>
      <substituent>Phenoxy compound</substituent>
    </substituents>
    <molecular_framework>Aromatic homomonocyclic compounds</molecular_framework>
    <descriptors>
      <descriptor>a small molecule</descriptor>
      <descriptor>dimethoxybenzene</descriptor>
      <descriptor>phenols</descriptor>
    </descriptors>
  </taxonomy>
  <status>Detected and Not Quantified</status>
  <origin/>
  <cellular_locations/>
  <biofluid_locations/>
  <tissue_locations/>
  <pathways/>
  <state/>
  <appearance/>
  <experimental_properties/>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>1.29</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-0.95</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>1.73e+01 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>1.35</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>9.37</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-4.6</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>2,6-dimethoxyphenol</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>154.1632</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>154.062994186</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>COC1=CC=CC(OC)=C1O</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C8H10O3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C8H10O3/c1-10-6-4-3-5-7(11-2)8(6)9/h3-5,9H,1-2H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>KLIDCXVFHGNTTM-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>38.69</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>40.97</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>15.58</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>physiological_charge</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formal_charge</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
  </predicted_properties>
  <route_of_exposure/>
  <mechanism_of_toxicity/>
  <metabolism/>
  <toxicity/>
  <lethaldose/>
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  <use_source/>
  <min_risk_level/>
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  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>7041</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>6774</chemspider_id>
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</compound>
