<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:14:43 UTC</creation_date>
  <update_date>2025-11-19 02:27:16 UTC</update_date>
  <accession>FDB019988</accession>
  <name>Diethylhexyl adipate</name>
  <description>Indirect food additive arising from contact with polymers and adhesives

Bis(2-ethylhexyl) adipate or DEHA is a plasticizer. DEHA is an ester of 2-ethylhexanol and adipic acid. Its chemical formula is C22H42O4.</description>
  <synonyms>
    <synonym>Adimoll do</synonym>
    <synonym>Adipic acid bis (2-ethylhexyl) ester</synonym>
    <synonym>Adipic acid di(2-ethylhexyl) ester</synonym>
    <synonym>Adipic acid di[2-ethylhexyl]ester</synonym>
    <synonym>Adipic acid, bis(2-ethylhexyl) ester</synonym>
    <synonym>Adipol 2EH</synonym>
    <synonym>Ado (lubricating oil)</synonym>
    <synonym>Arlamol doa</synonym>
    <synonym>BEHA</synonym>
    <synonym>Bis-(2-ethylhexyl)ester kyseliny adipove</synonym>
    <synonym>Bis(2-ethylhexyl) adipate</synonym>
    <synonym>Bis(2-ethylhexyl) hexanedio ate</synonym>
    <synonym>Bis(2-ethylhexyl) hexanedioate</synonym>
    <synonym>Bis(2-ethylhexyl)hexanedioate</synonym>
    <synonym>Bisoflex doa</synonym>
    <synonym>Crodamol doa</synonym>
    <synonym>DEHA</synonym>
    <synonym>Di-(2-ethylhexyl) adipate</synonym>
    <synonym>Di-2-ethylhexyl adipate</synonym>
    <synonym>Di(2-ethylhexyl) adipate</synonym>
    <synonym>Di(2-ethylhexyl)adipate</synonym>
    <synonym>Diethylhexyl adipate</synonym>
    <synonym>Dioctyl adipate</synonym>
    <synonym>Dioctyl adipate (van)</synonym>
    <synonym>DOA</synonym>
    <synonym>Doa plasticizer</synonym>
    <synonym>Effemoll doa</synonym>
    <synonym>Effomoll da</synonym>
    <synonym>Effomoll doa</synonym>
    <synonym>Ergoplast addo</synonym>
    <synonym>Flexol A 26</synonym>
    <synonym>Flexol A26</synonym>
    <synonym>Flexol plasticizer 10-A</synonym>
    <synonym>Flexol plasticizer A-26</synonym>
    <synonym>Good-rite GP-223</synonym>
    <synonym>Hatcol 2908</synonym>
    <synonym>Hexadioic acid, dioctyl ester</synonym>
    <synonym>Hexanedioc acid, dioctyl ester</synonym>
    <synonym>Hexanedioic acid bis(2-ethylhexyl) ester</synonym>
    <synonym>Hexanedioic acid, 1,6-bis(2-ethylhexyl) ester</synonym>
    <synonym>Hexanedioic acid, bis(2-ethylhexyl) ester</synonym>
    <synonym>Hexanedioic acid, dioctyl ester</synonym>
    <synonym>i-2-ethylhexyl adipate</synonym>
    <synonym>Jayflex doa</synonym>
    <synonym>Jayflex DOA 2</synonym>
    <synonym>keme ster 5652</synonym>
    <synonym>Kemester 5652</synonym>
    <synonym>Kodaflex doa</synonym>
    <synonym>Lankroflex doa</synonym>
    <synonym>Merrol doa</synonym>
    <synonym>Mollan s</synonym>
    <synonym>Monoplex doa</synonym>
    <synonym>Monsanto doa</synonym>
    <synonym>Morflex 310</synonym>
    <synonym>Octyl adipate</synonym>
    <synonym>Octyl adipate (van)</synonym>
    <synonym>Palatinol doa</synonym>
    <synonym>Plasthall doa</synonym>
    <synonym>Plastomoll doa</synonym>
    <synonym>Polycizer 332</synonym>
    <synonym>Polycizer doa</synonym>
    <synonym>Reomol doa</synonym>
    <synonym>Rucoflex plasticizer doa</synonym>
    <synonym>Sansocizer doa</synonym>
    <synonym>Sicol 250</synonym>
    <synonym>Staflex doa</synonym>
    <synonym>Truflex doa</synonym>
    <synonym>Uniflex doa</synonym>
    <synonym>Vestinol OA</synonym>
    <synonym>Vistone A 10</synonym>
    <synonym>Wickenol 158</synonym>
    <synonym>WITAMOL 320</synonym>
    <synonym>Witcizer 412</synonym>
  </synonyms>
  <chemical_formula>C22H42O4</chemical_formula>
  <average_molecular_weight>370.5665</average_molecular_weight>
  <monisotopic_moleculate_weight>370.308309832</monisotopic_moleculate_weight>
  <iupac_name>1,6-bis(2-ethylhexyl) hexanedioate</iupac_name>
  <traditional_iupac>BEHA</traditional_iupac>
  <cas_registry_number>103-23-1</cas_registry_number>
  <smiles>CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC</smiles>
  <inchi>InChI=1S/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3</inchi>
  <inchikey>SAOKZLXYCUGLFA-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.</description>
    <direct_parent>Fatty acid esters</direct_parent>
    <kingdom>Organic compounds</kingdom>
    <super_class>Lipids and lipid-like molecules</super_class>
    <class>Fatty Acyls</class>
    <sub_class>Fatty acid esters</sub_class>
    <molecular_framework>Aliphatic acyclic compounds</molecular_framework>
    <alternative_parents>
      <alternative_parent>Carbonyl compounds</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_parents>
    <substituents>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Carbonyl group</substituent>
      <substituent>Carboxylic acid derivative</substituent>
      <substituent>Carboxylic acid ester</substituent>
      <substituent>Dicarboxylic acid or derivatives</substituent>
      <substituent>Fatty acid ester</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organooxygen compound</substituent>
    </substituents>
    <external_descriptors>
      <external_descriptor>Phthalates</external_descriptor>
      <external_descriptor>carboxylic ester</external_descriptor>
      <external_descriptor>diester</external_descriptor>
    </external_descriptors>
  </taxonomy>
  <state/>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>7.18</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-6.34</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>1.68e-04 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
    <property>
      <kind>melting_point</kind>
      <value>Mp -67.8°</value>
    </property>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>6.83</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_basic</kind>
    <value>-6.7</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>1,6-bis(2-ethylhexyl) hexanedioate</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>370.5665</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>370.308309832</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C22H42O4</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>SAOKZLXYCUGLFA-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>106.57</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>46.48</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>19</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>
  <pathways>
  </pathways>
  <spectra>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>9317</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>27123</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>27499</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>28737</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>102108</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>102109</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>102110</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>147205</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>66519</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>66520</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>66521</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>124110</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>124111</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>124112</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2685093</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2685094</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2685095</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>3023274</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>3023275</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>3023276</spectrum_id>
    </spectrum>
  </spectra>
  <hmdb_id>HMDB40270</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:0x000055ce32604d38&gt;</reference>
  </general_references>
  <foods>
  </foods>
  <flavors>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
