<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:13:05 UTC</creation_date>
  <update_date>2019-11-26 03:14:50 UTC</update_date>
  <accession>FDB017424</accession>
  <name>Ocimen quintoxide</name>
  <description>Ocimen quintoxide is a flavouring ingredient. It is found in lime oil (Citrus aurantifolia).</description>
  <synonyms>
    <synonym>(+/-)-2,2-Dimethyl-5-(1-methyl-1-propenyl)tetrahydrofuran</synonym>
    <synonym>(E)-Tetrahydro-2,2-dimethyl-5-(1-methyl-1-propenyl)furan</synonym>
    <synonym>2,2-dimethyl-5-(1 -methyl-1-propenyl)-tetrahydrofuran</synonym>
    <synonym>2,2-Dimethyl-5-(1-methyl-1-propenyl)tetrahydrofuran</synonym>
    <synonym>2,2-Dimethyl-5-(1-methylpropen-1-yl)tetrahydrofuran</synonym>
    <synonym>2,2-dimethyl-5-(1-methylpropenyl)tetrahydrofuran</synonym>
    <synonym>2,2-Dimethyl-5-(1-methylpropenyl)tetrhydrofuran</synonym>
    <synonym>2,2-Dimethyl-5-[(1E)-1-methyl-1-propenyl]tetrahydrofuran</synonym>
    <synonym>FEMA 3665</synonym>
    <synonym>Furan, tetrahydro-2,2-dimethyl-5-(1-methyl-1-propenyl)-</synonym>
    <synonym>Furan, tetrahydro-2,2-dimethyl-5-(1-methylpropenyl)-</synonym>
    <synonym>Ocimen quintoxide</synonym>
    <synonym>Ocimene quintoxide</synonym>
    <synonym>Tetrahydro-2,2-dimethyl-5-(1-methyl-1-propenyl)-furan</synonym>
    <synonym>Tetrahydro-2,2-dimethyl-5-(1-methylpropenyl)-furan</synonym>
    <synonym>Tetrahydro-2,2-dimethyl-5-(1-methylpropenyl)furan</synonym>
    <synonym>Tetrahydrofuran, 2,2-dimethyl-5-(1-methylpropenyl)</synonym>
  </synonyms>
  <chemical_formula>C10H18O</chemical_formula>
  <average_molecular_weight>154.2493</average_molecular_weight>
  <monisotopic_moleculate_weight>154.135765198</monisotopic_moleculate_weight>
  <iupac_name>5-[(2Z)-but-2-en-2-yl]-2,2-dimethyloxolane</iupac_name>
  <traditional_iupac>5-[(2Z)-but-2-en-2-yl]-2,2-dimethyloxolane</traditional_iupac>
  <cas_registry_number>7416-35-5</cas_registry_number>
  <smiles>C\C=C(\C)C1CCC(C)(C)O1</smiles>
  <inchi>InChI=1S/C10H18O/c1-5-8(2)9-6-7-10(3,4)11-9/h5,9H,6-7H2,1-4H3/b8-5-</inchi>
  <inchikey>LPEYLSKLVYWOEQ-YVMONPNESA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen.</description>
    <direct_parent>Tetrahydrofurans</direct_parent>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organoheterocyclic compounds</super_class>
    <class>Tetrahydrofurans</class>
    <sub_class/>
    <molecular_framework>Aliphatic heteromonocyclic compounds</molecular_framework>
    <alternative_parents>
      <alternative_parent>Dialkyl ethers</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Oxacyclic compounds</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>Aliphatic heteromonocyclic compound</substituent>
      <substituent>Dialkyl ether</substituent>
      <substituent>Ether</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Oxacycle</substituent>
      <substituent>Tetrahydrofuran</substituent>
    </substituents>
    <external_descriptors>
    </external_descriptors>
  </taxonomy>
  <state/>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>3.82</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-2.55</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>4.38e-01 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>2.65</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_basic</kind>
    <value>-4.2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>5-[(2Z)-but-2-en-2-yl]-2,2-dimethyloxolane</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>154.2493</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>154.135765198</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>C\C=C(\C)C1CCC(C)(C)O1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C10H18O</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C10H18O/c1-5-8(2)9-6-7-10(3,4)11-9/h5,9H,6-7H2,1-4H3/b8-5-</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>LPEYLSKLVYWOEQ-YVMONPNESA-N</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>9.23</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>48.4</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>18.91</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>acceptor_count</kind>
    <value>1</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::MsIr</type>
      <spectrum_id>7838</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsIr</type>
      <spectrum_id>7839</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>22243</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>155146</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>315391</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>315392</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>315393</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>361357</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>361358</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>361359</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2720505</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2720506</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2720507</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2958012</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2958013</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2958014</spectrum_id>
    </spectrum>
  </spectra>
  <hmdb_id>HMDB38185</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:0x000055ce2e952138&gt;</reference>
  </general_references>
  <foods>
    <food>
      <name>Citrus</name>
      <food_type>Unknown</food_type>
      <category>generic</category>
      <name_scientific/>
      <ncbi_taxonomy_id/>
    </food>
    <food>
      <name>Lime</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Citrus aurantiifolia</name_scientific>
      <ncbi_taxonomy_id>159033</ncbi_taxonomy_id>
      <average_value>3.0</average_value>
      <max_value>3.0</max_value>
      <min_value>3.0</min_value>
      <unit>mg/100 g</unit>
    </food>
  </foods>
  <flavors>
    <flavor>
      <name>celery</name>
    </flavor>
    <flavor>
      <name>citrus</name>
    </flavor>
    <flavor>
      <name>green</name>
    </flavor>
    <flavor>
      <name>herbal</name>
    </flavor>
    <flavor>
      <name>minty</name>
    </flavor>
    <flavor>
      <name>spicy</name>
    </flavor>
    <flavor>
      <name>sweet</name>
    </flavor>
    <flavor>
      <name>woody</name>
    </flavor>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
