<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-26 02:10:52 UTC</creation_date>
  <update_date>2026-08-18 13:54:57 UTC</update_date>
  <accession/>
  <common_name>xi-4-Methyldecane</common_name>
  <class>SmallMolecule</class>
  <description>xi-4-Methyldecane belongs to the alkanes, a subclass of saturated hydrocarbons within the organic compounds. This hydrocarbon has the chemical formula C11H24 and an average molecular weight of 156.31 g/mol.

The compound is found in or released from four recorded sources. These include soap detergents from household cleaning and consumer products, food contact materials from food, food processing and cookware, and electrical and electronic equipment such as radio transmission systems and amplifiers. Recorded exposure routes for xi-4-Methyldecane include touch, oral, and inhalation.</description>
  <categories/>
  <types/>
  <synonyms/>
  <chemical_formula>C11H24</chemical_formula>
  <average_molecular_weight>156.3083</average_molecular_weight>
  <monisotopic_moleculate_weight>156.187800768</monisotopic_moleculate_weight>
  <iupac_name>4-methyldecane</iupac_name>
  <traditional_iupac>decane, 4-methyl-</traditional_iupac>
  <cas_registry_number>2847-72-5</cas_registry_number>
  <smiles>CCCCCCC(C)CCC</smiles>
  <inchi>InChI=1S/C11H24/c1-4-6-7-8-10-11(3)9-5-2/h11H,4-10H2,1-3H3</inchi>
  <inchikey>DVWZNKLWPILULD-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Hydrocarbons</super_class>
    <class>Saturated hydrocarbons</class>
    <sub_class>Alkanes</sub_class>
    <direct_parent>Branched alkanes</direct_parent>
    <alternate_parents/>
    <substituents>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Branched alkane</substituent>
    </substituents>
    <molecular_framework>Aliphatic acyclic compounds</molecular_framework>
    <descriptors>
      <descriptor>Hydrocarbons</descriptor>
    </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>5.9</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>6.15</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-5.64</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>3.58e-04 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>5.2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>4-methyldecane</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>156.3083</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>156.187800768</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CCCCCCC(C)CCC</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C11H24</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C11H24/c1-4-6-7-8-10-11(3)9-5-2/h11H,4-10H2,1-3H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>DVWZNKLWPILULD-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>52.36</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>22.31</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>7</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/>
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  <metabolism/>
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  <lethaldose/>
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  <use_source/>
  <min_risk_level/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f726cc64748&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>17835</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>16853</chemspider_id>
  <kegg_id/>
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  <chebi_id/>
  <biocyc_id/>
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  <wikipidia/>
  <general_references/>
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</compound>
