<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:13:02 UTC</creation_date>
  <update_date>2019-11-26 03:14:42 UTC</update_date>
  <accession>FDB017346</accession>
  <name>1,7,7-Trimethyltricyclo[2.2.1.02,6]heptane</name>
  <description>Found in essential oils, e.g. Juniperus communis (Juniper), Ferula galbaniflua (galbanum) and Picea subspecies</description>
  <synonyms>
    <synonym>&amp;alpha;-tricyclene</synonym>
    <synonym>1,1,7-Trimethyltricyclo(2.2.1.0(2.6))heptane</synonym>
    <synonym>1,7,7-Trimethyl-tricyclo(2.2.1.02,6)heptane</synonym>
    <synonym>1,7,7-Trimethyl-tricyclo[2.2.1.0(2,6)]heptane</synonym>
    <synonym>1,7,7-Trimethyl-tricyclo[2.2.1.0*2,6*]heptane</synonym>
    <synonym>1,7,7-Trimethyl-tricyclo[2.2.1.02,6]heptane</synonym>
    <synonym>1,7,7-Trimethyltricyclo(2.2.1.0(sup2,6))heptane</synonym>
    <synonym>1,7,7-Trimethyltricyclo(2.2.1.02,6)heptane</synonym>
    <synonym>1,7,7-Trimethyltricyclo[2.2.1.0,2,6]heptane</synonym>
    <synonym>1,7,7-Trimethyltricyclo[2.2.1.0(sup2,6)]heptane</synonym>
    <synonym>alpha-Tricyclene</synonym>
    <synonym>Cyclene</synonym>
    <synonym>Tricyclene</synonym>
    <synonym>Tricyclene (van)</synonym>
    <synonym>Tricyclo(2.2.1.02,6)heptane, 1,7,7-trimethyl-</synonym>
    <synonym>Tricyclo[2.2.1.0(2,6)]heptane, 1,7,7-trimethyl-</synonym>
    <synonym>Tricyclo[2.2.1.02,6]heptane, 1,7,7-trimethyl-</synonym>
  </synonyms>
  <chemical_formula>C10H16</chemical_formula>
  <average_molecular_weight>136.238</average_molecular_weight>
  <monisotopic_moleculate_weight>136.125200515</monisotopic_moleculate_weight>
  <iupac_name>1,7,7-trimethyltricyclo[2.2.1.0^{2,6}]heptane</iupac_name>
  <traditional_iupac>1,7,7-trimethyltricyclo[2.2.1.0^{2,6}]heptane</traditional_iupac>
  <cas_registry_number>508-32-7</cas_registry_number>
  <smiles>CC12C3CC(CC13)C2(C)C</smiles>
  <inchi>InChI=1S/C10H16/c1-9(2)6-4-7-8(5-6)10(7,9)3/h6-8H,4-5H2,1-3H3</inchi>
  <inchikey>RRBYUSWBLVXTQN-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.</description>
    <direct_parent>Bicyclic monoterpenoids</direct_parent>
    <kingdom>Organic compounds</kingdom>
    <super_class>Lipids and lipid-like molecules</super_class>
    <class>Prenol lipids</class>
    <sub_class>Monoterpenoids</sub_class>
    <molecular_framework>Aliphatic homopolycyclic compounds</molecular_framework>
    <alternative_parents>
      <alternative_parent>Polycyclic hydrocarbons</alternative_parent>
      <alternative_parent>Saturated hydrocarbons</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>Aliphatic homopolycyclic compound</substituent>
      <substituent>Bornane monoterpenoid</substituent>
      <substituent>Hydrocarbon</substituent>
      <substituent>Polycyclic hydrocarbon</substituent>
      <substituent>Saturated hydrocarbon</substituent>
    </substituents>
    <external_descriptors>
      <external_descriptor>Tricyclic monoterpenoids</external_descriptor>
      <external_descriptor>a monoterpenoid</external_descriptor>
      <external_descriptor>monoterpene</external_descriptor>
    </external_descriptors>
  </taxonomy>
  <state/>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>3.43</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-4.10</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>1.08e-02 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
    <property>
      <kind>melting_point</kind>
      <value>Mp 67-68°</value>
    </property>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>2.44</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>1,7,7-trimethyltricyclo[2.2.1.0^{2,6}]heptane</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>136.238</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>136.125200515</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>CC12C3CC(CC13)C2(C)C</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C10H16</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C10H16/c1-9(2)6-4-7-8(5-6)10(7,9)3/h6-8H,4-5H2,1-3H3</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>RRBYUSWBLVXTQN-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>41.89</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>16.98</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>5949</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>162656</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>11960</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>11961</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>11962</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>18632</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>18633</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>18634</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2363027</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2363028</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2363029</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2602559</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2602560</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2602561</spectrum_id>
    </spectrum>
  </spectra>
  <hmdb_id>HMDB38121</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:0x000055ce3239b038&gt;</reference>
  </general_references>
  <foods>
    <food>
      <name>Caraway</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Carum carvi</name_scientific>
      <ncbi_taxonomy_id>48032</ncbi_taxonomy_id>
    </food>
    <food>
      <name>Cheese</name>
      <food_type>Type 2</food_type>
      <category>specific</category>
      <name_scientific/>
      <ncbi_taxonomy_id/>
    </food>
    <food>
      <name>Common sage</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Salvia officinalis</name_scientific>
      <ncbi_taxonomy_id>38868</ncbi_taxonomy_id>
      <average_value>4.95</average_value>
      <max_value>4.95</max_value>
      <min_value>4.95</min_value>
      <unit>mg/100 g</unit>
    </food>
    <food>
      <name>Fruits</name>
      <food_type>Unknown</food_type>
      <category>generic</category>
      <name_scientific/>
      <ncbi_taxonomy_id/>
    </food>
    <food>
      <name>Ginger</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Zingiber officinale</name_scientific>
      <ncbi_taxonomy_id>94328</ncbi_taxonomy_id>
      <average_value>5.85</average_value>
      <max_value>5.85</max_value>
      <min_value>5.85</min_value>
      <unit>mg/100 g</unit>
    </food>
    <food>
      <name>Herbs and Spices</name>
      <food_type>Unknown</food_type>
      <category>generic</category>
      <name_scientific/>
      <ncbi_taxonomy_id/>
    </food>
    <food>
      <name>Pot marjoram</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Origanum onites</name_scientific>
      <ncbi_taxonomy_id>452416</ncbi_taxonomy_id>
      <average_value>1.5</average_value>
      <max_value>1.5</max_value>
      <min_value>1.5</min_value>
      <unit>mg/100 g</unit>
    </food>
    <food>
      <name>Rosemary</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Rosmarinus officinalis</name_scientific>
      <ncbi_taxonomy_id>39367</ncbi_taxonomy_id>
    </food>
    <food>
      <name>Saffron</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Crocus sativus</name_scientific>
      <ncbi_taxonomy_id>82528</ncbi_taxonomy_id>
    </food>
    <food>
      <name>Sweet basil</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Ocimum basilicum</name_scientific>
      <ncbi_taxonomy_id>39350</ncbi_taxonomy_id>
    </food>
  </foods>
  <flavors>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
