<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 03:44:28 UTC</creation_date>
  <update_date>2026-08-20 06:11:28 UTC</update_date>
  <accession/>
  <common_name>Phenol, 2-(2H-benzotriazol-2-yl)-4-(1,1,3,3-tetramethylbutyl)-</common_name>
  <class>SmallMolecule</class>
  <description>Phenol, 2-(2H-benzotriazol-2-yl)-4-(1,1,3,3-tetramethylbutyl)- is an organic compound with the formula C20H25N3O and an average molecular weight of 323.44 g/mol. Phenol, 2-(2H-benzotriazol-2-yl)-4-(1,1,3,3-tetramethylbutyl)- belongs to the triazoles, a subclass of azoles within the organic compounds. Industrially, the substance is utilized as a fragrance, a stabilizing agent, and a UV stabilizer.

The compound has been identified in 14 recorded sources. Within electrical and electronic equipment, it is found in antennas, coils, communication cables or conductors, electric hearing aids, and electric switches, among four other items. It is also present in building and construction materials, specifically stairs and ramps, as well as in household cleaning and consumer products such as cigar cigarettes. Regarding food, food processing, and cookware, it is associated with food contact materials and the processing of fish. Additionally, it has been detected in drinking water and water supply systems. Recorded routes of exposure for this compound include oral, inhalation, and touch.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>2-(2H-1,2,3-benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol</synonym>
    <synonym>2-(2H-benzotriazol-2-yl)-4-(1,1,3,3-tetramethylbutyl)phenol</synonym>
    <synonym>Octrizole</synonym>
  </synonyms>
  <chemical_formula>C20H25N3O</chemical_formula>
  <average_molecular_weight>323.44</average_molecular_weight>
  <monisotopic_moleculate_weight>323.199762437</monisotopic_moleculate_weight>
  <iupac_name>2-(2H-1,2,3-benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol</iupac_name>
  <traditional_iupac>octrizole</traditional_iupac>
  <cas_registry_number>3147-75-9</cas_registry_number>
  <smiles>CC(C)(C)CC(C)(C)C1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1</smiles>
  <inchi>InChI=1S/C20H25N3O/c1-19(2,3)13-20(4,5)14-10-11-18(24)17(12-14)23-21-15-8-6-7-9-16(15)22-23/h6-12,24H,13H2,1-5H3</inchi>
  <inchikey>IYAZLDLPUNDVAG-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organoheterocyclic compounds</super_class>
    <class>Azoles</class>
    <sub_class>Triazoles</sub_class>
    <direct_parent>Phenyl-1,2,3-triazoles</direct_parent>
    <alternate_parents>
      <alternative_parent>1-hydroxy-2-unsubstituted benzenoids</alternative_parent>
      <alternative_parent>Azacyclic compounds</alternative_parent>
      <alternative_parent>Benzotriazoles</alternative_parent>
      <alternative_parent>Heteroaromatic compounds</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organonitrogen compounds</alternative_parent>
      <alternative_parent>Organooxygen compounds</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
      <alternative_parent>Phenylpropanes</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>1-hydroxy-2-unsubstituted benzenoid</substituent>
      <substituent>Aromatic heteropolycyclic compound</substituent>
      <substituent>Azacycle</substituent>
      <substituent>Benzenoid</substituent>
      <substituent>Benzotriazole</substituent>
      <substituent>Heteroaromatic compound</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Monocyclic benzene moiety</substituent>
      <substituent>Organic nitrogen compound</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organonitrogen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Organopnictogen compound</substituent>
      <substituent>Phenol</substituent>
      <substituent>Phenyl-1,2,3-triazole</substituent>
      <substituent>Phenylpropane</substituent>
    </substituents>
    <molecular_framework>Aromatic heteropolycyclic 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>7.3</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>5.83</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-4.83</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>4.74e-03 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>5.9</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>9.54</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-0.38</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>2-(2H-1,2,3-benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>323.44</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>323.199762437</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CC(C)(C)CC(C)(C)C1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C20H25N3O</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C20H25N3O/c1-19(2,3)13-20(4,5)14-10-11-18(24)17(12-14)23-21-15-8-6-7-9-16(15)22-23/h6-12,24H,13H2,1-5H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>IYAZLDLPUNDVAG-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>50.94</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>108.25</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>37.48</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>4</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/>
  <carcinogenicity/>
  <use_source/>
  <min_risk_level/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f3bb0000148&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id>DB21133</drugbank_id>
  <hmdb_id/>
  <pubchem_compound_id>62485</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>56265</chemspider_id>
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  <biocyc_id/>
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  <wikipidia/>
  <general_references/>
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</compound>
