<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 03:38:02 UTC</creation_date>
  <update_date>2026-04-17 19:56:06 UTC</update_date>
  <accession/>
  <common_name>Sorbitan, trioctadecanoate</common_name>
  <class>SmallMolecule</class>
  <description>Sorbitan, trioctadecanoate belongs to the tricarboxylic acids and derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. With an average molecular weight of 963.56 g/mol, Sorbitan, trioctadecanoate is a heavy molecule. It has the chemical formula C60H114O8.

In industrial applications, this compound serves as an emulsifier and a dispersing agent. It is utilized in several types of plastics, specifically high-density polyethylene, low-density polyethylene, and polypropylene. 

The compound is found in or released from seven recorded sources. These include electrical and electronic equipment, such as antennas and amplifiers, as well as household cleaning and consumer products, including soap dispensers and pipe accessories. It has been identified in building and construction materials, specifically ceilings, and in drinking water and water supply. Additionally, it is associated with food, food processing, and cookware, specifically in the preparation of vinegar. The recorded exposure route for this substance is oral.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>Sorbitan tristearate</synonym>
    <synonym>sorbitan tristearate</synonym>
  </synonyms>
  <chemical_formula>C60H114O8</chemical_formula>
  <average_molecular_weight>963.564</average_molecular_weight>
  <monisotopic_moleculate_weight>962.851370631</monisotopic_moleculate_weight>
  <iupac_name>(1R)-1-[(2R,3R,4S)-3,4-bis(octadecanoyloxy)oxolan-2-yl]-2-hydroxyethyl octadecanoate</iupac_name>
  <traditional_iupac>(1R)-1-[(2R,3R,4S)-3,4-bis(octadecanoyloxy)oxolan-2-yl]-2-hydroxyethyl octadecanoate</traditional_iupac>
  <cas_registry_number>26658-19-5</cas_registry_number>
  <smiles>[H][C@](CO)(OC(=O)CCCCCCCCCCCCCCCCC)[C@@]1([H])OC[C@]([H])(OC(=O)CCCCCCCCCCCCCCCCC)[C@@]1([H])OC(=O)CCCCCCCCCCCCCCCCC</smiles>
  <inchi>InChI=1S/C60H114O8/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(62)66-54(52-61)59-60(68-58(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)55(53-65-59)67-57(63)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h54-55,59-61H,4-53H2,1-3H3/t54-,55+,59-,60-/m1/s1</inchi>
  <inchikey>HWKVXMKNXIZHLF-LLPUSWRMSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organic acids and derivatives</super_class>
    <class>Carboxylic acids and derivatives</class>
    <sub_class>Tricarboxylic acids and derivatives</sub_class>
    <direct_parent>Tricarboxylic acids and derivatives</direct_parent>
    <alternate_parents>
      <alternative_parent>Carbonyl compounds</alternative_parent>
      <alternative_parent>Carboxylic acid esters</alternative_parent>
      <alternative_parent>Dialkyl ethers</alternative_parent>
      <alternative_parent>Fatty acid esters</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Oxacyclic compounds</alternative_parent>
      <alternative_parent>Primary alcohols</alternative_parent>
      <alternative_parent>Tetrahydrofurans</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Alcohol</substituent>
      <substituent>Aliphatic heteromonocyclic compound</substituent>
      <substituent>Carbonyl group</substituent>
      <substituent>Carboxylic acid ester</substituent>
      <substituent>Dialkyl ether</substituent>
      <substituent>Ether</substituent>
      <substituent>Fatty acid ester</substituent>
      <substituent>Fatty acyl</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organoheterocyclic compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Oxacycle</substituent>
      <substituent>Primary alcohol</substituent>
      <substituent>Tetrahydrofuran</substituent>
      <substituent>Tricarboxylic acid or derivatives</substituent>
    </substituents>
    <molecular_framework>Aliphatic heteromonocyclic compounds</molecular_framework>
    <descriptors/>
  </taxonomy>
  <status>Detected and Not Quantified</status>
  <origin/>
  <cellular_locations/>
  <biofluid_locations/>
  <tissue_locations/>
  <pathways/>
  <state/>
  <appearance/>
  <experimental_properties/>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>10.20</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-7.73</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>1.81e-05 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>20.86</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>14.56</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>(1R)-1-[(2R,3R,4S)-3,4-bis(octadecanoyloxy)oxolan-2-yl]-2-hydroxyethyl octadecanoate</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>963.564</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>962.851370631</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>[H][C@](CO)(OC(=O)CCCCCCCCCCCCCCCCC)[C@@]1([H])OC[C@]([H])(OC(=O)CCCCCCCCCCCCCCCCC)[C@@]1([H])OC(=O)CCCCCCCCCCCCCCCCC</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C60H114O8</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C60H114O8/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(62)66-54(52-61)59-60(68-58(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)55(53-65-59)67-57(63)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h54-55,59-61H,4-53H2,1-3H3/t54-,55+,59-,60-/m1/s1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>HWKVXMKNXIZHLF-LLPUSWRMSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>108.36</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>283.27</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>127.65</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>56</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>5</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>1</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/>
  <toxicity/>
  <lethaldose/>
  <carcinogenicity/>
  <use_source/>
  <min_risk_level/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f72233ceb18&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id>DB20134</drugbank_id>
  <hmdb_id/>
  <pubchem_compound_id>15181202</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>32698084</chemspider_id>
  <kegg_id/>
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  <chebi_id/>
  <biocyc_id/>
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  <wikipidia/>
  <general_references/>
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</compound>
