<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 03:45:17 UTC</creation_date>
  <update_date>2026-08-22 11:36:19 UTC</update_date>
  <accession/>
  <common_name>Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, 2-[3-[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]-1-oxopropyl]hydrazide</common_name>
  <class>SmallMolecule</class>
  <description>Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, 2-[3-[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]-1-oxopropyl]hydrazide belongs to the phenylpropanes, a subclass of benzene and substituted derivatives within the organic compounds. With an average molecular weight of 552.80 g/mol, Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, 2-[3-[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]-1-oxopropyl]hydrazide is a heavy molecule. Its chemical formula is C34H52N2O4.

Industrially, this compound serves as an antioxidant, a stabilizing agent, and a chelating agent. It has been identified in nine recorded sources, including drinking water and water supply. It is also found in indoor air, dust, and atmospheric transport, as well as in food contact materials related to food, food processing, and cookware. Additionally, it is associated with electrical and electronic equipment, specifically antennas, auxiliary devices, communication cables or conductors, electric switches, and power cables. Recorded routes of exposure for this compound include inhalation, oral ingestion, and touch.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>2',3-bis[[3-[3,5-di-tert-butyl-4-hydroxyphenyl]propionyl]]propionohydrazide</synonym>
  </synonyms>
  <chemical_formula>C34H52N2O4</chemical_formula>
  <average_molecular_weight>552.8</average_molecular_weight>
  <monisotopic_moleculate_weight>552.392708162</monisotopic_moleculate_weight>
  <iupac_name>3-(3,5-di-tert-butyl-4-hydroxyphenyl)-N-[3-(3,5-di-tert-butyl-4-hydroxyphenyl)-1-hydroxypropylidene]propanehydrazonic acid</iupac_name>
  <traditional_iupac>3-(3,5-di-tert-butyl-4-hydroxyphenyl)-N-[3-(3,5-di-tert-butyl-4-hydroxyphenyl)-1-hydroxypropylidene]propanehydrazonic acid</traditional_iupac>
  <cas_registry_number>32687-78-8</cas_registry_number>
  <smiles>CC(C)(C)C1=CC(CCC(O)=NN=C(O)CCC2=CC(=C(O)C(=C2)C(C)(C)C)C(C)(C)C)=CC(=C1O)C(C)(C)C</smiles>
  <inchi>InChI=1S/C34H52N2O4/c1-31(2,3)23-17-21(18-24(29(23)39)32(4,5)6)13-15-27(37)35-36-28(38)16-14-22-19-25(33(7,8)9)30(40)26(20-22)34(10,11)12/h17-20,39-40H,13-16H2,1-12H3,(H,35,37)(H,36,38)</inchi>
  <inchikey>HCILJBJJZALOAL-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Benzenoids</super_class>
    <class>Benzene and substituted derivatives</class>
    <sub_class>Phenylpropanes</sub_class>
    <direct_parent>Phenylpropanes</direct_parent>
    <alternate_parents>
      <alternative_parent>Carbonyl compounds</alternative_parent>
      <alternative_parent>Diacylhydrazines</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Organonitrogen compounds</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
      <alternative_parent>Phenols</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aromatic homomonocyclic compound</substituent>
      <substituent>Carbonyl group</substituent>
      <substituent>Carboxylic acid derivative</substituent>
      <substituent>Carboxylic acid hydrazide</substituent>
      <substituent>Diacylhydrazine</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic nitrogen compound</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organonitrogen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Organopnictogen compound</substituent>
      <substituent>Phenol</substituent>
      <substituent>Phenylpropane</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>8.8</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>6.88</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-6.43</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>2.04e-04 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>9.75</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>4.79</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-3.7</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>3-(3,5-di-tert-butyl-4-hydroxyphenyl)-N-[3-(3,5-di-tert-butyl-4-hydroxyphenyl)-1-hydroxypropylidene]propanehydrazonic acid</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>552.8</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>552.392708162</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CC(C)(C)C1=CC(CCC(O)=NN=C(O)CCC2=CC(=C(O)C(=C2)C(C)(C)C)C(C)(C)C)=CC(=C1O)C(C)(C)C</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C34H52N2O4</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C34H52N2O4/c1-31(2,3)23-17-21(18-24(29(23)39)32(4,5)6)13-15-27(37)35-36-28(38)16-14-22-19-25(33(7,8)9)30(40)26(20-22)34(10,11)12/h17-20,39-40H,13-16H2,1-12H3,(H,35,37)(H,36,38)</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>HCILJBJJZALOAL-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>105.64</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>165.65</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>67.24</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>11</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>6</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>4</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>physiological_charge</kind>
      <value>-2</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:0x00007f72271b7d08&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>61916</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>55777</chemspider_id>
  <kegg_id/>
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  <biocyc_id/>
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  <wikipidia/>
  <general_references/>
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</compound>
