<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 03:01:58 UTC</creation_date>
  <update_date>2026-05-14 19:10:23 UTC</update_date>
  <accession/>
  <common_name>1-Chlorobutane</common_name>
  <class>SmallMolecule</class>
  <description>1-Chlorobutane is an organic compound with the formula C4H9Cl and an average molecular weight of 92.57 g/mol. 1-Chlorobutane belongs to the organochlorides, a class of organohalogen compounds within the organic compounds.

This substance has been identified in or released from 37 recorded sources. Within electrical and electronic equipment, it is found in antennas, amplifiers, adjustable resistors, auxiliary devices, and communication cables or conductors, among 16 other items. In the category of household cleaning and consumer products, it is present in bleaching agents, soap detergents, perfumes within detergents and soaps, soap dispensers, and cigar cigarettes. It is also associated with food, food processing, and cookware, specifically in food preservation, food contact materials, processing meats, and fermentation processes for beer. Additionally, 1-Chlorobutane is found in building and construction materials such as tents or canopies, floors, and ladders, stairs and ramps. Other recorded sources include key rings among household items and drinking water within drinking water and water supply systems. Recorded exposure routes for this compound include oral, touch, and inhalation.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>Butane, 1-chloro-</synonym>
  </synonyms>
  <chemical_formula>C4H9Cl</chemical_formula>
  <average_molecular_weight>92.57</average_molecular_weight>
  <monisotopic_moleculate_weight>92.039278</monisotopic_moleculate_weight>
  <iupac_name>1-chlorobutane</iupac_name>
  <traditional_iupac>1-chlorobutane</traditional_iupac>
  <cas_registry_number>109-69-3</cas_registry_number>
  <smiles>CCCCCl</smiles>
  <inchi>InChI=1S/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3</inchi>
  <inchikey>VFWCMGCRMGJXDK-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organohalogen compounds</super_class>
    <class>Organochlorides</class>
    <sub_class/>
    <direct_parent>Organochlorides</direct_parent>
    <alternate_parents>
      <alternative_parent>Alkyl chlorides</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Alkyl chloride</substituent>
      <substituent>Alkyl halide</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organochloride</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>2.16</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>2.37</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-2.09</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>7.51e-01 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>2.16</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>1-chlorobutane</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>92.57</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>92.039278</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CCCCCl</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C4H9Cl</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>VFWCMGCRMGJXDK-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>25.19</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>10.39</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>0</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:0x00007f72233a3350&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id>DB11534</drugbank_id>
  <hmdb_id/>
  <pubchem_compound_id>8005</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>7714</chemspider_id>
  <kegg_id/>
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</compound>
