<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2026-04-02 22:41:29 UTC</creation_date>
  <update_date>2026-08-19 13:01:30 UTC</update_date>
  <accession/>
  <common_name>Tridecanedioic acid, dimethyl ester</common_name>
  <class>SmallMolecule</class>
  <description>Tridecanedioic acid, dimethyl ester belongs to the fatty acid esters, a subclass of fatty acyls within the organic compounds. This compound has the chemical formula C15H28O4 and an average molecular weight of 272.38 g/mol.

In industrial applications, the substance is utilized as a deodorizer as well as a softener and conditioner. It has been identified in one recorded source, specifically within indoor air, dust, and atmospheric transport. The recorded route of exposure for this compound is inhalation.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>1,13-Dimethyltridecanedioate</synonym>
    <synonym>1,13-Undecanedicarboxylic acid dimethyl ester</synonym>
    <synonym>1472873</synonym>
    <synonym>Brassylic acid dimethyl ester</synonym>
    <synonym>Dimethyl brassylate</synonym>
    <synonym>Dimethyl tridecane-1,13-dioate</synonym>
    <synonym>Dimethyl tridecanedioate</synonym>
    <synonym>Dimethylbrassylate</synonym>
    <synonym>Dimethyltridecanedioate</synonym>
    <synonym>EINECS 216-012-6</synonym>
    <synonym>Methyl brassylate</synonym>
    <synonym>MFCD00008464</synonym>
    <synonym>Tridecanedioic acid dimethyl ester</synonym>
    <synonym>Tridecanedioic acid, 1,13-dimethyl ester</synonym>
    <synonym>Tridecanedioic acid, dimethyl ester</synonym>
    <synonym>UNII-RIW8EWM34G</synonym>
    <synonym>UNII:RIW8EWM34G</synonym>
    <synonym>[1472-87-3]</synonym>
  </synonyms>
  <chemical_formula>C15H28O4</chemical_formula>
  <average_molecular_weight>272.385</average_molecular_weight>
  <monisotopic_moleculate_weight>272.198759</monisotopic_moleculate_weight>
  <iupac_name>1,13-dimethyl tridecanedioate</iupac_name>
  <traditional_iupac>dimethyl tridecanedioate</traditional_iupac>
  <cas_registry_number>1472-87-3</cas_registry_number>
  <smiles>COC(=O)CCCCCCCCCCCC(=O)OC</smiles>
  <inchi>InChI=1S/C15H28O4/c1-18-14(16)12-10-8-6-4-3-5-7-9-11-13-15(17)19-2/h3-13H2,1-2H3</inchi>
  <inchikey>WWSBQOYADFGDQE-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Lipids and lipid-like molecules</super_class>
    <class>Fatty Acyls</class>
    <sub_class>Fatty acid esters</sub_class>
    <direct_parent>Fatty acid methyl esters</direct_parent>
    <alternate_parents>
      <alternative_parent>Carbonyl compounds</alternative_parent>
      <alternative_parent>Dicarboxylic acids and derivatives</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Methyl esters</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
    </alternate_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 methyl ester</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Methyl ester</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organooxygen compound</substituent>
    </substituents>
    <molecular_framework>Aliphatic acyclic 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>4.6</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>4.51</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-4.95</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>3.04e-03 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>3.89</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-6.7</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>1,13-dimethyl tridecanedioate</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>272.385</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>272.198759</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>COC(=O)CCCCCCCCCCCC(=O)OC</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C15H28O4</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C15H28O4/c1-18-14(16)12-10-8-6-4-3-5-7-9-11-13-15(17)19-2/h3-13H2,1-2H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>WWSBQOYADFGDQE-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>74.48</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>33.35</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>14</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/>
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  <use_source/>
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  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f7280678b68&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>15120</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>14392</chemspider_id>
  <kegg_id/>
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  <biocyc_id/>
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</compound>
