<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:08:14 UTC</creation_date>
  <update_date>2018-05-28 23:19:34 UTC</update_date>
  <accession>FDB008752</accession>
  <name>2,6-Di-tert-butyl-4-hydroxymethylphenol</name>
  <description>Antioxidant used in foods.</description>
  <synonyms>
    <synonym>2, 6-Di-tert-butyl-4-(hydroxymethyl)phenol</synonym>
    <synonym>2, 6-Di-tert-butyl-4-hydroxymethylphenol</synonym>
    <synonym>2,6-bis(1,1-dimethylethyl)-4-(hydroxymethyl)phenol</synonym>
    <synonym>2,6-di-t-Butyl-4-hydroxymethylphenol</synonym>
    <synonym>2,6-Di-tert-butyl-4-(hydroxymethyl)phenol</synonym>
    <synonym>2,6-di-tert-Butyl-4-hydroxymethyl phenol</synonym>
    <synonym>3,5-Bis(1,1-dimethylethyl)-4-hydroxy-benzenemethanol</synonym>
    <synonym>3,5-Bis(1,1-dimethylethyl)-4-hydroxybenzenemethanol</synonym>
    <synonym>3,5-Bis(1,1-dimethylethyl)-4-hydroxybenzenemethanol, 9CI</synonym>
    <synonym>3,5-di-t-Butyl-4-hydroxybenzyl alcohol</synonym>
    <synonym>3,5-Di-tert-butyl-4-hydroxy-benzyl alcohol</synonym>
    <synonym>3,5-di-tert-Butyl-4-hydroxybenzyl alcohol</synonym>
    <synonym>3,5-Di-tert-butyl-4-hydroxybenzyl alcohol, 8CI</synonym>
    <synonym>4-Hydroxymethyl-2,6-di-tert-butylphenol</synonym>
    <synonym>4-hydroxymethyl-2,6-di-tertbutylphenol</synonym>
    <synonym>alpha-Hydroxy-2,6-di-tert-butyl-p-cresol</synonym>
    <synonym>Antioxidant 754</synonym>
    <synonym>Benzenemethanol, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-</synonym>
    <synonym>Benzenemethanol, 4-hydroxy-3,5-di-tert.-butyl</synonym>
    <synonym>Benzyl alcohol, 3,5-di-tert-butyl-4-hydroxy-</synonym>
    <synonym>BHT alcohol</synonym>
    <synonym>Butylated hydroxymethylphenol</synonym>
    <synonym>di-tert-Butyl-4-hydroxymethyl phenol</synonym>
    <synonym>Ionox 100</synonym>
    <synonym>Ionox 100 Antioxidant</synonym>
  </synonyms>
  <chemical_formula>C15H24O2</chemical_formula>
  <average_molecular_weight>236.3499</average_molecular_weight>
  <monisotopic_moleculate_weight>236.177630012</monisotopic_moleculate_weight>
  <iupac_name>2,6-di-tert-butyl-4-(hydroxymethyl)phenol</iupac_name>
  <traditional_iupac>2,6-di-tert-butyl-4-(hydroxymethyl)phenol</traditional_iupac>
  <cas_registry_number>88-26-6</cas_registry_number>
  <smiles>CC(C)(C)C1=CC(CO)=CC(=C1O)C(C)(C)C</smiles>
  <inchi>InChI=1S/C15H24O2/c1-14(2,3)11-7-10(9-16)8-12(13(11)17)15(4,5)6/h7-8,16-17H,9H2,1-6H3</inchi>
  <inchikey>HNURKXXMYARGAY-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.</description>
    <direct_parent>Phenylpropanes</direct_parent>
    <kingdom>Organic compounds</kingdom>
    <super_class>Benzenoids</super_class>
    <class>Benzene and substituted derivatives</class>
    <sub_class>Phenylpropanes</sub_class>
    <molecular_framework>Aromatic homomonocyclic compounds</molecular_framework>
    <alternative_parents>
      <alternative_parent>Aromatic alcohols</alternative_parent>
      <alternative_parent>Benzyl alcohols</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Phenols</alternative_parent>
      <alternative_parent>Primary alcohols</alternative_parent>
    </alternative_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>Phenol</substituent>
      <substituent>Phenylpropane</substituent>
      <substituent>Primary alcohol</substituent>
    </substituents>
    <external_descriptors>
    </external_descriptors>
  </taxonomy>
  <state/>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>4.00</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-3.21</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>1.46e-01 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
    <property>
      <kind>melting_point</kind>
      <value>Mp 141°</value>
    </property>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>3.99</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_acidic</kind>
    <value>10.73</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_basic</kind>
    <value>-2.8</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>2,6-di-tert-butyl-4-(hydroxymethyl)phenol</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>236.3499</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>236.177630012</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>CC(C)(C)C1=CC(CO)=CC(=C1O)C(C)(C)C</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C15H24O2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C15H24O2/c1-14(2,3)11-7-10(9-16)8-12(13(11)17)15(4,5)6/h7-8,16-17H,9H2,1-6H3</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>HNURKXXMYARGAY-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>72.19</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>28.31</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>3</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>
  <pathways>
  </pathways>
  <spectra>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>80643</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>80644</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>80645</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>141564</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>141565</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>141566</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>3035486</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>3035487</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>3035488</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>3105245</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>3105246</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>3105247</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>19534</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>27555</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>42724</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>101018</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>157553</spectrum_id>
    </spectrum>
  </spectra>
  <hmdb_id>HMDB32048</hmdb_id>
  <pubchem_compound_id/>
  <chemspider_id/>
  <kegg_id/>
  <chebi_id/>
  <biocyc_id/>
  <het_id/>
  <wikipidia/>
  <vmh_id/>
  <fbonto_id/>
  <foodb_id/>
  <general_references>
    <reference>#&lt;Reference:0x000055ce32f273e8&gt;</reference>
  </general_references>
  <foods>
  </foods>
  <flavors>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
