<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-06-03 12:02:45 UTC</creation_date>
  <update_date>2026-08-19 17:01:06 UTC</update_date>
  <accession/>
  <common_name>dibutyl terephthalate</common_name>
  <class>SmallMolecule</class>
  <description>Dibutyl terephthalate (C16H22O4) is a chemical compound with an average molecular weight of 278.35 g/mol. It is utilized industrially as a plasticizer and is used in plastics such as Polyurethane and Polyvinyl Chloride. dibutyl terephthalate belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds.

The compound is found in or released from 14 recorded sources. In the category of electrical and electronic equipment, it is associated with discharge lamps, antennas, electric switches, fixed capacitors and their manufacture, and emergency protective devices, among two other sources. Within household cleaning and consumer products, it is found in soap detergents, tobacco smoke filters, and non electric simulated smoking devices. It is also present in drinking water and water supply systems. In the building and construction sector, it is linked to tents or canopies. Additionally, it is found in food contact materials and the processing of meats. Recorded exposure routes for dibutyl terephthalate include touch, oral, and inhalation.</description>
  <categories/>
  <types/>
  <synonyms/>
  <chemical_formula>C16H22O4</chemical_formula>
  <average_molecular_weight>278.348</average_molecular_weight>
  <monisotopic_moleculate_weight>278.151809188</monisotopic_moleculate_weight>
  <iupac_name>1,4-dibutyl benzene-1,4-dicarboxylate</iupac_name>
  <traditional_iupac>P-dibutylterephthalate</traditional_iupac>
  <cas_registry_number>1962-75-0</cas_registry_number>
  <smiles>CCCCOC(=O)C1=CC=C(C=C1)C(=O)OCCCC</smiles>
  <inchi>InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-7-9-14(10-8-13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3</inchi>
  <inchikey>LQLQDKBJAIILIQ-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Benzenoids</super_class>
    <class>Benzene and substituted derivatives</class>
    <sub_class>Benzoic acids and derivatives</sub_class>
    <direct_parent>p-Phthalate esters</direct_parent>
    <alternate_parents>
      <alternative_parent>Benzoic acid esters</alternative_parent>
      <alternative_parent>Benzoyl derivatives</alternative_parent>
      <alternative_parent>Carboxylic acid esters</alternative_parent>
      <alternative_parent>Dicarboxylic acids and derivatives</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Organooxygen compounds</alternative_parent>
      <alternative_parent>P-phthalic acid and derivatives</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aromatic homomonocyclic compound</substituent>
      <substituent>Benzoate ester</substituent>
      <substituent>Benzoyl</substituent>
      <substituent>Carboxylic acid derivative</substituent>
      <substituent>Carboxylic acid ester</substituent>
      <substituent>Dicarboxylic acid or derivatives</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Para-phthalic acid ester</substituent>
      <substituent>Para_phthalic_acid</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>5.5</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>4.50</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-4.57</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>7.42e-03 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>4.63</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-6.6</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>1,4-dibutyl benzene-1,4-dicarboxylate</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>278.348</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>278.151809188</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CCCCOC(=O)C1=CC=C(C=C1)C(=O)OCCCC</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C16H22O4</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-7-9-14(10-8-13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>LQLQDKBJAIILIQ-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>52.6</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>77.86</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>32.45</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>10</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>0</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/>
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  <lethaldose/>
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  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>16066</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>15254</chemspider_id>
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</compound>
