<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:15:38 UTC</creation_date>
  <update_date>2019-11-26 03:20:15 UTC</update_date>
  <accession>FDB021341</accession>
  <name>Butylcyclohexane</name>
  <description>Constituent of the fruit of Carica papaya (papaya). Butylcyclohexane is found in fruits.</description>
  <synonyms>
    <synonym>1-Cyclohexyl-butane</synonym>
    <synonym>1-Cyclohexylbutane</synonym>
    <synonym>Butane, 1-cyclohexyl-</synonym>
    <synonym>Butyl-cyclohexane</synonym>
    <synonym>Cyclohexane, butyl-</synonym>
    <synonym>Cyclohexane, n-butyl-</synonym>
    <synonym>N-Butyl-cyclohexane</synonym>
    <synonym>N-butylcyclohexane</synonym>
  </synonyms>
  <chemical_formula>C10H20</chemical_formula>
  <average_molecular_weight>140.2658</average_molecular_weight>
  <monisotopic_moleculate_weight>140.15650064</monisotopic_moleculate_weight>
  <iupac_name>butylcyclohexane</iupac_name>
  <traditional_iupac>butylcyclohexane</traditional_iupac>
  <cas_registry_number>1678-93-9</cas_registry_number>
  <smiles>CCCCC1CCCCC1</smiles>
  <inchi>InChI=1S/C10H20/c1-2-3-7-10-8-5-4-6-9-10/h10H,2-9H2,1H3</inchi>
  <inchikey>GGBJHURWWWLEQH-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as cycloalkanes. These are saturated monocyclic hydrocarbons (with or without side chains).</description>
    <direct_parent>Cycloalkanes</direct_parent>
    <kingdom>Organic compounds</kingdom>
    <super_class>Hydrocarbons</super_class>
    <class>Saturated hydrocarbons</class>
    <sub_class>Cycloalkanes</sub_class>
    <molecular_framework>Aliphatic homomonocyclic compounds</molecular_framework>
    <alternative_parents>
    </alternative_parents>
    <substituents>
      <substituent>Aliphatic homomonocyclic compound</substituent>
      <substituent>Cycloalkane</substituent>
    </substituents>
    <external_descriptors>
      <external_descriptor>Hydrocarbons</external_descriptor>
    </external_descriptors>
  </taxonomy>
  <state/>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>5.58</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-5.32</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>6.74e-04 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
    <property>
      <kind>melting_point</kind>
      <value>Fp -74.7°</value>
    </property>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>4.29</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>butylcyclohexane</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>140.2658</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>140.15650064</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>CCCCC1CCCCC1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C10H20</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C10H20/c1-2-3-7-10-8-5-4-6-9-10/h10H,2-9H2,1H3</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>GGBJHURWWWLEQH-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>45.96</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>19.16</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>3</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>
  <pathways>
  </pathways>
  <spectra>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>10704</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>26834</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>29975</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>102204</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>102205</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>134118</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>141852</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>289588</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>289589</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>289590</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>329041</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>329042</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>329043</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2669038</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2669039</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2669040</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>3013712</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>3013713</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>3013714</spectrum_id>
    </spectrum>
  </spectra>
  <hmdb_id>HMDB41402</hmdb_id>
  <pubchem_compound_id/>
  <chemspider_id/>
  <kegg_id/>
  <chebi_id/>
  <biocyc_id/>
  <het_id/>
  <wikipidia/>
  <vmh_id/>
  <fbonto_id/>
  <foodb_id/>
  <general_references>
    <reference>#&lt;Reference:0x000055ce324001e0&gt;</reference>
    <reference>#&lt;Reference:0x000055ce32400be0&gt;</reference>
    <reference>#&lt;Reference:0x000055ce323fff88&gt;</reference>
    <reference>#&lt;Reference:0x000055ce323ffdd0&gt;</reference>
    <reference>#&lt;Reference:0x000055ce323ffba0&gt;</reference>
    <reference>#&lt;Reference:0x000055ce323ff970&gt;</reference>
    <reference>#&lt;Reference:0x000055ce323ff6f0&gt;</reference>
    <reference>#&lt;Reference:0x000055ce323ff510&gt;</reference>
    <reference>#&lt;Reference:0x000055ce323ff218&gt;</reference>
    <reference>#&lt;Reference:0x000055ce323ff038&gt;</reference>
    <reference>#&lt;Reference:0x000055ce323fee08&gt;</reference>
    <reference>#&lt;Reference:0x000055ce323febd8&gt;</reference>
    <reference>#&lt;Reference:0x000055ce323fe9d0&gt;</reference>
  </general_references>
  <foods>
    <food>
      <name>Corn</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Zea mays</name_scientific>
      <ncbi_taxonomy_id>4577</ncbi_taxonomy_id>
    </food>
    <food>
      <name>Fruits</name>
      <food_type>Unknown</food_type>
      <category>generic</category>
      <name_scientific/>
      <ncbi_taxonomy_id/>
    </food>
  </foods>
  <flavors>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
