<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:14:52 UTC</creation_date>
  <update_date>2019-11-26 03:18:37 UTC</update_date>
  <accession>FDB020211</accession>
  <name>1,2,4-Tris(methylene)cyclohexane</name>
  <description>Minor component of blackcurrant (Ribes nigrum) dormant buds. 1,2,4-Tris(methylene)cyclohexane is found in fruits.</description>
  <synonyms>
    <synonym>1,2,4-Tri(methylidene)cyclohexane</synonym>
    <synonym>1,2,4-Trimethyl-(1alpha,2beta,4beta)-cyclohexane</synonym>
    <synonym>1,2,4-Trimethyl-(1R,2R,4R)-rel-cyclohexane</synonym>
    <synonym>1,2,4-Trimethyl-cyclohexane</synonym>
    <synonym>1,2,4-Trimethyl-trans,cis-cyclohexane</synonym>
    <synonym>1,2,4-Trimethylcyclohexane</synonym>
    <synonym>1,2,4-Trimethylcyclohexane mixture of isomers</synonym>
    <synonym>1,2,4-Trimethylenecyclohexane</synonym>
    <synonym>Cyclohexane, 1,2,4-trimethyl-</synonym>
    <synonym>Cyclohexane, 1,2,4-trimethyl- (8CI)(9CI)</synonym>
    <synonym>Cyclohexane, 1,2,4-trimethyl-, (1alpha,2beta,4beta)-</synonym>
    <synonym>Cyclohexane, 1,2,4-trimethyl-, (1R,2R,4R)-rel-</synonym>
    <synonym>Cyclohexane, 1,2,4-trimethyl-, trans,cis-</synonym>
    <synonym>Tripropyline</synonym>
    <synonym>Tripropylphosphine</synonym>
  </synonyms>
  <chemical_formula>C9H12</chemical_formula>
  <average_molecular_weight>120.1916</average_molecular_weight>
  <monisotopic_moleculate_weight>120.093900384</monisotopic_moleculate_weight>
  <iupac_name>1,2,4-trimethylidenecyclohexane</iupac_name>
  <traditional_iupac>1,2,4-trimethylidenecyclohexane</traditional_iupac>
  <cas_registry_number>14296-81-2</cas_registry_number>
  <smiles>C=C1CCC(=C)C(=C)C1</smiles>
  <inchi>InChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h1-6H2</inchi>
  <inchikey>AMBNQWVPTPHADI-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch.</description>
    <direct_parent>Branched unsaturated hydrocarbons</direct_parent>
    <kingdom>Organic compounds</kingdom>
    <super_class>Hydrocarbons</super_class>
    <class>Unsaturated hydrocarbons</class>
    <sub_class>Branched unsaturated hydrocarbons</sub_class>
    <molecular_framework>Aliphatic homomonocyclic compounds</molecular_framework>
    <alternative_parents>
      <alternative_parent>Cyclic olefins</alternative_parent>
      <alternative_parent>Unsaturated aliphatic hydrocarbons</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>Aliphatic homomonocyclic compound</substituent>
      <substituent>Branched unsaturated hydrocarbon</substituent>
      <substituent>Cyclic olefin</substituent>
      <substituent>Olefin</substituent>
      <substituent>Unsaturated aliphatic hydrocarbon</substituent>
    </substituents>
    <external_descriptors>
    </external_descriptors>
  </taxonomy>
  <state/>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>3.03</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-2.46</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>4.17e-01 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>2.49</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>1,2,4-trimethylidenecyclohexane</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>120.1916</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>120.093900384</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>C=C1CCC(=C)C(=C)C1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C9H12</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h1-6H2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>AMBNQWVPTPHADI-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>40.58</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>14.74</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>0</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>21677</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>165653</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>10244</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>10245</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>10246</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>16916</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>16917</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>16918</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2448512</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2448513</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2448514</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2486376</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2486377</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2486378</spectrum_id>
    </spectrum>
  </spectra>
  <hmdb_id>HMDB40458</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:0x000055ce32154b58&gt;</reference>
  </general_references>
  <foods>
    <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>
