<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2026-04-05 00:05:49 UTC</creation_date>
  <update_date>2026-08-22 08:24:20 UTC</update_date>
  <accession/>
  <common_name>(Tert-butyl)[ß-hydroxy-3,4-bis(p-toluoyloxy)phenethyl]ammonium methanesulphonate</common_name>
  <class>SmallMolecule</class>
  <description>(Tert-butyl)[ß-hydroxy-3,4-bis(p-toluoyloxy)phenethyl]ammonium methanesulphonate belongs to the depsides and depsidones, a class of phenylpropanoids and polyketides within the organic compounds. With an average molecular weight of 557.66 g/mol, (Tert-butyl)[ß-hydroxy-3,4-bis(p-toluoyloxy)phenethyl]ammonium methanesulphonate is a heavy molecule. It is characterized by the chemical formula C28H31NO5.

This compound has been identified in or released from eight recorded sources across various sectors. Within the category of electrical and electronic equipment, it is found in antennas, amplifiers, television systems, and electrically stimulated smoking devices. Its presence is also noted in building and construction materials, specifically in tents or canopies and floors. Additionally, the substance is associated with household cleaning and consumer products, where it is found in cigar cigarettes and other smoking requisites.</description>
  <categories/>
  <types/>
  <synonyms/>
  <chemical_formula>C28H31NO5</chemical_formula>
  <average_molecular_weight>557.66</average_molecular_weight>
  <monisotopic_moleculate_weight>461.2202231</monisotopic_moleculate_weight>
  <iupac_name/>
  <traditional_iupac/>
  <cas_registry_number>30392-40-6</cas_registry_number>
  <smiles>CS(O)(=O)=O.CC1=CC=C(C=C1)C(=O)OC1=C(OC(=O)C2=CC=C(C)C=C2)C=C(C=C1)C(O)CNC(C)(C)C</smiles>
  <inchi>InChI=1/C28H31NO5.CH4O3S/c1-18-6-10-20(11-7-18)26(31)33-24-15-14-22(23(30)17-29-28(3,4)5)16-25(24)34-27(32)21-12-8-19(2)9-13-21;1-5(2,3)4/h6-16,23,29-30H,17H2,1-5H3;1H3,(H,2,3,4)</inchi>
  <inchikey>HODFCFXCOMKRCG-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom/>
    <super_class/>
    <class/>
    <sub_class/>
    <direct_parent/>
    <alternate_parents/>
    <substituents/>
    <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>5.2</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>average_mass</kind>
      <value>557.66</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>461.2202231</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CS(O)(=O)=O.CC1=CC=C(C=C1)C(=O)OC1=C(OC(=O)C2=CC=C(C)C=C2)C=C(C=C1)C(O)CNC(C)(C)C</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C28H31NO5</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1/C28H31NO5.CH4O3S/c1-18-6-10-20(11-7-18)26(31)33-24-15-14-22(23(30)17-29-28(3,4)5)16-25(24)34-27(32)21-12-8-19(2)9-13-21;1-5(2,3)4/h6-16,23,29-30H,17H2,1-5H3;1H3,(H,2,3,4)</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>HODFCFXCOMKRCG-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
  </predicted_properties>
  <route_of_exposure/>
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  <metabolism/>
  <toxicity/>
  <lethaldose/>
  <carcinogenicity/>
  <use_source/>
  <min_risk_level/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f3bd002b698&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>35330</pubchem_compound_id>
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  <wikipidia/>
  <general_references/>
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</compound>
