<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 02:58:39 UTC</creation_date>
  <update_date>2026-08-24 17:11:55 UTC</update_date>
  <accession/>
  <common_name>1,4-Cyclohexanedimethanol</common_name>
  <class>SmallMolecule</class>
  <description>1,4-Cyclohexanedimethanol is an organic compound with the formula C8H10O2 and an average molecular weight of 138.17 g/mol. 1,4-Cyclohexanedimethanol belongs to the benzyl alcohols, a subclass of benzene and substituted derivatives within the organic compounds. This substance is utilized as an industrial solvent and is present in Polyethylene Terephthalate plastics.

The compound is found in or released from 37 recorded sources. Within electrical and electronic equipment, it is associated with antennas, coils, communication cables or conductors, conductors or conductive bodies characterised by the conductive materials, and cores yokes or armatures, among 16 other sources. In the category of household cleaning and consumer products, it is found in bleaching agents, cigar cigarettes, perfumes within detergents and soaps, pipe accessories, and soap detergents, plus two additional sources. Its presence in food, food processing and cookware includes food contact materials, food preservation, the processing of meats, the preparation of wine or sparkling wine, and fermentation processes for beer. Additionally, it is found in building and construction materials such as ceilings, floors, and roofs, as well as in drinking water and water supply. Recorded exposure routes for this compound include inhalation, oral exposure, and touch.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>cyclohex-1,4-ylenedimethanol</synonym>
  </synonyms>
  <chemical_formula>C8H10O2</chemical_formula>
  <average_molecular_weight>138.166</average_molecular_weight>
  <monisotopic_moleculate_weight>138.068079562</monisotopic_moleculate_weight>
  <iupac_name>[4-(hydroxymethyl)phenyl]methanol</iupac_name>
  <traditional_iupac>1,4-benzenedimethanol</traditional_iupac>
  <cas_registry_number>105-08-8</cas_registry_number>
  <smiles>OCC1=CC=C(CO)C=C1</smiles>
  <inchi>InChI=1S/C8H10O2/c9-5-7-1-2-8(6-10)4-3-7/h1-4,9-10H,5-6H2</inchi>
  <inchikey>BWVAOONFBYYRHY-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Benzenoids</super_class>
    <class>Benzene and substituted derivatives</class>
    <sub_class>Benzyl alcohols</sub_class>
    <direct_parent>Benzyl alcohols</direct_parent>
    <alternate_parents>
      <alternative_parent>Aromatic alcohols</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Primary alcohols</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Alcohol</substituent>
      <substituent>Aromatic alcohol</substituent>
      <substituent>Aromatic homomonocyclic compound</substituent>
      <substituent>Benzyl alcohol</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Primary alcohol</substituent>
    </substituents>
    <molecular_framework>Aromatic homomonocyclic compounds</molecular_framework>
    <descriptors/>
  </taxonomy>
  <status>Detected and Not Quantified</status>
  <origin/>
  <cellular_locations/>
  <biofluid_locations/>
  <tissue_locations/>
  <pathways/>
  <state/>
  <appearance/>
  <experimental_properties>
    <property>
      <kind>logp</kind>
      <value>0.6</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>0.17</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-0.57</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>3.70e+01 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>0.44</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>14.7</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-2.8</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>[4-(hydroxymethyl)phenyl]methanol</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>138.166</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>138.068079562</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>OCC1=CC=C(CO)C=C1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C8H10O2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C8H10O2/c9-5-7-1-2-8(6-10)4-3-7/h1-4,9-10H,5-6H2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>BWVAOONFBYYRHY-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>40.46</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>39.69</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>15.01</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>2</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/>
  <carcinogenicity/>
  <use_source/>
  <min_risk_level/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f727ff61d70&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>7735</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>7449</chemspider_id>
  <kegg_id/>
  <uniprot_id/>
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  <chebi_id/>
  <biocyc_id/>
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  <wikipidia/>
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</compound>
