<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 02:28:59 UTC</creation_date>
  <update_date>2026-05-14 17:40:00 UTC</update_date>
  <accession/>
  <common_name>THYMOL</common_name>
  <class>SmallMolecule</class>
  <description>THYMOL belongs to the monoterpenoids, a subclass of prenol lipids within the organic compounds. This compound has the formula C10H14O and an average molecular weight of 150.22 g/mol. It is utilized industrially as a fragrance, deodorizer, dye, biocide, and as a flavouring and nutrient, as well as serving as processing aids not otherwise specified.

The compound is found in or released from 57 recorded sources across multiple sectors. Within healthcare, pharmaceuticals, and veterinary products, it is associated with medical devices and antibiotics. In the food, food processing, and cookware sector, it is linked to food preservation, food contact materials, food packaging, the preparation of vinegar, and fermentation processes for beer. It is present in electrical and electronic equipment, including batteries, capacitors, printed circuit boards, wires and cables, and cell phones. In household cleaning and consumer products, it is found in bleaching agents, perfumes within detergents and soaps, cigar cigarettes, other smoking requisites, and non electric simulated smoking devices. Additional sources include building and construction materials such as ladders and ceilings, as well as textiles, leather, and furnishings, specifically carpets, rugs, and synthetic textiles.

Regarding plastics, THYMOL is present in polyethylene terephthalate and is released in polystyrene and polypropylene. Recorded routes of exposure for this compound include oral, inhalation, and touch.</description>
  <categories/>
  <types>
    <type>Insecticide</type>
    <type>Human Neurotoxin</type>
    <type>PFAS</type>
    <type>Phytotoxin</type>
  </types>
  <synonyms>
    <synonym>2-Isopropyl-5-methylphenol</synonym>
    <synonym>5-methyl-2-(propan-2-yl)phenol</synonym>
    <synonym>Thymunic acid</synonym>
  </synonyms>
  <chemical_formula>C10H14O</chemical_formula>
  <average_molecular_weight>150.221</average_molecular_weight>
  <monisotopic_moleculate_weight>150.104465071</monisotopic_moleculate_weight>
  <iupac_name>5-methyl-2-(propan-2-yl)phenol</iupac_name>
  <traditional_iupac>thymol</traditional_iupac>
  <cas_registry_number>89-83-8</cas_registry_number>
  <smiles>CC(C)C1=C(O)C=C(C)C=C1</smiles>
  <inchi>InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3</inchi>
  <inchikey>MGSRCZKZVOBKFT-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Lipids and lipid-like molecules</super_class>
    <class>Prenol lipids</class>
    <sub_class>Monoterpenoids</sub_class>
    <direct_parent>Aromatic monoterpenoids</direct_parent>
    <alternate_parents>
      <alternative_parent>1-hydroxy-2-unsubstituted benzenoids</alternative_parent>
      <alternative_parent>1-hydroxy-4-unsubstituted benzenoids</alternative_parent>
      <alternative_parent>Cumenes</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Meta cresols</alternative_parent>
      <alternative_parent>Monocyclic monoterpenoids</alternative_parent>
      <alternative_parent>Organooxygen compounds</alternative_parent>
      <alternative_parent>Phenylpropanes</alternative_parent>
      <alternative_parent>Toluenes</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>1-hydroxy-2-unsubstituted benzenoid</substituent>
      <substituent>1-hydroxy-4-unsubstituted benzenoid</substituent>
      <substituent>Aromatic homomonocyclic compound</substituent>
      <substituent>Aromatic monoterpenoid</substituent>
      <substituent>Benzenoid</substituent>
      <substituent>Cumene</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>M-cresol</substituent>
      <substituent>Monocyclic benzene moiety</substituent>
      <substituent>Monocyclic monoterpenoid</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>P-cymene</substituent>
      <substituent>Phenol</substituent>
      <substituent>Phenylpropane</substituent>
      <substituent>Toluene</substituent>
    </substituents>
    <molecular_framework>Aromatic homomonocyclic compounds</molecular_framework>
    <descriptors>
      <descriptor>Cyclic monoterpenes</descriptor>
      <descriptor>Menthane monoterpenoids</descriptor>
      <descriptor>Menthane monoterpenoids</descriptor>
      <descriptor>monoterpenoid</descriptor>
      <descriptor>phenols</descriptor>
    </descriptors>
  </taxonomy>
  <status>Detected and Not Quantified</status>
  <origin/>
  <cellular_locations/>
  <biofluid_locations/>
  <tissue_locations/>
  <pathways>
    <pathway>
      <name>Thymol Drug Metabolism Action Pathway</name>
      <smpdb_id>SMP0143841</smpdb_id>
      <kegg_map_id/>
    </pathway>
  </pathways>
  <state/>
  <appearance/>
  <experimental_properties>
    <property>
      <kind>logp</kind>
      <value>3.43</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>3.16</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-2.37</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>6.43e-01 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>3.43</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>10.59</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-5.2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>5-methyl-2-(propan-2-yl)phenol</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>150.221</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>150.104465071</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CC(C)C1=C(O)C=C(C)C=C1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C10H14O</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>MGSRCZKZVOBKFT-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>20.23</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>47.27</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>17.84</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>1</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/>
  <carcinogenicity/>
  <use_source/>
  <min_risk_level/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f727c568e98&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id>DB02513</drugbank_id>
  <hmdb_id/>
  <pubchem_compound_id>6989</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>390923</chemspider_id>
  <kegg_id/>
  <uniprot_id/>
  <omim_id/>
  <chebi_id/>
  <biocyc_id/>
  <ctd_id/>
  <stitch_id/>
  <actor_id/>
  <pdb_id/>
  <wikipidia/>
  <general_references/>
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  </targets>
</compound>
