<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 04:38:10 UTC</creation_date>
  <update_date>2026-08-18 10:53:46 UTC</update_date>
  <accession/>
  <common_name>Bismuth</common_name>
  <class>SmallMolecule</class>
  <description>Bismuth belongs to the phenol ethers, a class of benzenoids within the organic compounds. It has a chemical formula of C11H15ClO and an average molecular weight of 198.69 g/mol. In industrial contexts, this compound serves as a corrosion inhibitor and is also identified as a degradant or impurity.

Bismuth has been released from or found in six recorded sources. Within the building and construction sector, it is associated with ceilings, floors, stairs, and ramps. In the field of electrical and electronic equipment, it is found in antennas, amplifiers, and adjustable resistors. Regarding plastics, the compound has not been detected in polyethylene terephthalate.</description>
  <categories/>
  <types/>
  <synonyms/>
  <chemical_formula>C11H15ClO</chemical_formula>
  <average_molecular_weight>198.69</average_molecular_weight>
  <monisotopic_moleculate_weight>198.0811428</monisotopic_moleculate_weight>
  <iupac_name>1-(4-chlorobutoxy)-3-methylbenzene</iupac_name>
  <traditional_iupac>1-(4-chlorobutoxy)-3-methylbenzene</traditional_iupac>
  <cas_registry_number>7440-69-9</cas_registry_number>
  <smiles>CC1=CC(OCCCCCl)=CC=C1</smiles>
  <inchi>InChI=1S/C11H15ClO/c1-10-5-4-6-11(9-10)13-8-3-2-7-12/h4-6,9H,2-3,7-8H2,1H3</inchi>
  <inchikey>FVBUVUOPHWUVCR-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Benzenoids</super_class>
    <class>Phenol ethers</class>
    <sub_class/>
    <direct_parent>Phenol ethers</direct_parent>
    <alternate_parents>
      <alternative_parent>Alkyl aryl ethers</alternative_parent>
      <alternative_parent>Alkyl chlorides</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organochlorides</alternative_parent>
      <alternative_parent>Phenoxy compounds</alternative_parent>
      <alternative_parent>Toluenes</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Alkyl aryl ether</substituent>
      <substituent>Alkyl chloride</substituent>
      <substituent>Alkyl halide</substituent>
      <substituent>Aromatic homomonocyclic compound</substituent>
      <substituent>Ether</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Monocyclic benzene moiety</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organochloride</substituent>
      <substituent>Organohalogen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Phenol ether</substituent>
      <substituent>Phenoxy compound</substituent>
      <substituent>Toluene</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>4</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>3.83</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-4.31</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>9.68e-03 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>3.57</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-4.8</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>1-(4-chlorobutoxy)-3-methylbenzene</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>198.69</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>198.0811428</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CC1=CC(OCCCCCl)=CC=C1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C11H15ClO</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C11H15ClO/c1-10-5-4-6-11(9-10)13-8-3-2-7-12/h4-6,9H,2-3,7-8H2,1H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>FVBUVUOPHWUVCR-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>9.23</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>56.42</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>22.45</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>5</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/>
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  <metabolism/>
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  <lethaldose/>
  <carcinogenicity/>
  <use_source/>
  <min_risk_level/>
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  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>96478</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>86944</chemspider_id>
  <kegg_id/>
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  <biocyc_id/>
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  <wikipidia/>
  <general_references/>
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</compound>
