<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 03:04:45 UTC</creation_date>
  <update_date>2026-08-20 01:33:15 UTC</update_date>
  <accession/>
  <common_name>(Z)-9-Octadecenoyl chloride</common_name>
  <class>SmallMolecule</class>
  <description>(Z)-9-Octadecenoyl chloride is an organic compound with the formula C18H33ClO and an average molecular weight of 300.91 g/mol. (Z)-9-Octadecenoyl chloride belongs to the acyl chlorides, a subclass of acyl halides within the organic compounds.

This substance has been identified in three recorded sources, including soap dispensers within household cleaning and consumer products, coils in electrical and electronic equipment, and drinking water and water supply. The recorded exposure route for this compound is oral.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>oleoyl chloride</synonym>
  </synonyms>
  <chemical_formula>C18H33ClO</chemical_formula>
  <average_molecular_weight>300.91</average_molecular_weight>
  <monisotopic_moleculate_weight>300.2219934</monisotopic_moleculate_weight>
  <iupac_name>octadec-9-enoyl chloride</iupac_name>
  <traditional_iupac>octadec-9-enoyl chloride</traditional_iupac>
  <cas_registry_number>112-77-6</cas_registry_number>
  <smiles>CCCCCCCCC=CCCCCCCCC(Cl)=O</smiles>
  <inchi>InChI=1S/C18H33ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3</inchi>
  <inchikey>MLQBTMWHIOYKKC-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organohalogen compounds</super_class>
    <class>Acyl halides</class>
    <sub_class>Acyl chlorides</sub_class>
    <direct_parent>Acyl chlorides</direct_parent>
    <alternate_parents>
      <alternative_parent>Carbonyl compounds</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Organochlorides</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Acyl chloride</substituent>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Carbonyl group</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organochloride</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>7.32</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>7.85</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-7.42</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>1.14e-05 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>7.32</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-9.1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>octadec-9-enoyl chloride</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>300.91</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>300.2219934</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CCCCCCCCC=CCCCCCCCC(Cl)=O</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C18H33ClO</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C18H33ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>MLQBTMWHIOYKKC-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>17.07</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>91.26</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>38.73</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>15</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>1</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/>
  <toxicity/>
  <lethaldose/>
  <carcinogenicity/>
  <use_source/>
  <min_risk_level/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f7267927e40&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id>DB14666</drugbank_id>
  <hmdb_id/>
  <pubchem_compound_id>5364783</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>4516920</chemspider_id>
  <kegg_id/>
  <uniprot_id/>
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  <chebi_id/>
  <biocyc_id/>
  <ctd_id/>
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  <wikipidia/>
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</compound>
