<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:11:37 UTC</creation_date>
  <update_date>2015-07-20 23:14:09 UTC</update_date>
  <accession>FDB015045</accession>
  <name>4-Hydroxy-4-methyl-7-decenoic acid gamma-lactone</name>
  <description>Flavouring agent for baked goods, candies and meat products [DFC]</description>
  <synonyms>
    <synonym>(±)-(Z)-5-(3-Hexenyl)dihydro-5-methyl-2(3H)-furanone</synonym>
    <synonym>(e)-3-Hexenyldihydro-5-methylfuran-2(3H)-one</synonym>
    <synonym>(Z)-4-Hydroxy-4-methyl-7-decenoic acid gamma-lactone</synonym>
    <synonym>(Z)-5-Hex-3-enyldihydro-5-methylfuran-2(3H)-one</synonym>
    <synonym>(Z)-Dihydro-5-(3-hexenyl)-5-methyl-2(3H)-furanone</synonym>
    <synonym>2(3H)-Furanone, 5-(3-hexenyl)dihydro-5-methyl-, (Z)-</synonym>
    <synonym>2(3H)-Furanone, 5-(3Z)-3-hexen-1-yldihydro-5-methyl-</synonym>
    <synonym>2(3H)-Furanone, 5-(3Z)-3-hexenyldihydro-5-methyl-</synonym>
    <synonym>2(3H)-Furanone, dihydro-5-(3-hexenyl)-5-methyl-, (Z)-</synonym>
    <synonym>4-Hydroxy-4-methyl-7-cis-decenoic acid lactone</synonym>
    <synonym>4-Hydroxy-4-methyl-7-decenoic acid gamma-lactone</synonym>
    <synonym>4-Methyl-4-hydroxy-cis-7-decenoic acid lactone</synonym>
    <synonym>4-Methyl-cis-decene gamma-lactone</synonym>
    <synonym>5-(3-Hexenyl)dihydro-5-methyl-(Z)-2(3H)-furanone</synonym>
    <synonym>5-(3Z)-3-Hexen-1-yldihydro-5-methyl-2(3H)-furanone</synonym>
    <synonym>5-(3Z)-3-Hexenyldihydro-5-methyl-2(3H)-furanone</synonym>
    <synonym>dihydro-5-(3-Hexenyl)-5-methyl-(Z)-2(3H)-furanone</synonym>
    <synonym>FEMA 3937</synonym>
    <synonym>Lactone of cis-jasmone</synonym>
  </synonyms>
  <chemical_formula>C11H18O2</chemical_formula>
  <average_molecular_weight>182.2594</average_molecular_weight>
  <monisotopic_moleculate_weight>182.13067982</monisotopic_moleculate_weight>
  <iupac_name>5-[(3E)-hex-3-en-1-yl]-5-methyloxolan-2-one</iupac_name>
  <traditional_iupac>5-[(3E)-hex-3-en-1-yl]-5-methyloxolan-2-one</traditional_iupac>
  <cas_registry_number>70851-61-5</cas_registry_number>
  <smiles>CC\C=C\CCC1(C)CCC(=O)O1</smiles>
  <inchi>InChI=1S/C11H18O2/c1-3-4-5-6-8-11(2)9-7-10(12)13-11/h4-5H,3,6-9H2,1-2H3/b5-4+</inchi>
  <inchikey>NIKDJTTZUYNCMM-SNAWJCMRSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom.</description>
    <direct_parent>Gamma butyrolactones</direct_parent>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organoheterocyclic compounds</super_class>
    <class>Lactones</class>
    <sub_class>Gamma butyrolactones</sub_class>
    <molecular_framework>Aliphatic heteromonocyclic compounds</molecular_framework>
    <alternative_parents>
      <alternative_parent>Carbonyl compounds</alternative_parent>
      <alternative_parent>Carboxylic acid esters</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Monocarboxylic acids and derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Oxacyclic compounds</alternative_parent>
      <alternative_parent>Tetrahydrofurans</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>Aliphatic heteromonocyclic compound</substituent>
      <substituent>Carbonyl group</substituent>
      <substituent>Carboxylic acid derivative</substituent>
      <substituent>Carboxylic acid ester</substituent>
      <substituent>Gamma butyrolactone</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Monocarboxylic acid or derivatives</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Oxacycle</substituent>
      <substituent>Tetrahydrofuran</substituent>
    </substituents>
    <external_descriptors>
    </external_descriptors>
  </taxonomy>
  <state>liquid</state>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>3.49</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-3.16</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>1.27e-01 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>2.79</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_basic</kind>
    <value>-7.1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>5-[(3E)-hex-3-en-1-yl]-5-methyloxolan-2-one</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>182.2594</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>182.13067982</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>CC\C=C\CCC1(C)CCC(=O)O1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C11H18O2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C11H18O2/c1-3-4-5-6-8-11(2)9-7-10(12)13-11/h4-5H,3,6-9H2,1-2H3/b5-4+</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>NIKDJTTZUYNCMM-SNAWJCMRSA-N</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>26.3</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>53.41</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>21.46</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>4</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::CMs</type>
      <spectrum_id>15511</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>131298</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>139032</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>300346</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>300347</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>300348</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>342604</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>342605</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>342606</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2831176</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2831177</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2831178</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2847029</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2847030</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2847031</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsIr</type>
      <spectrum_id>7180</spectrum_id>
    </spectrum>
  </spectra>
  <hmdb_id>HMDB36191</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:0x00007f08c476e4a8&gt;</reference>
  </general_references>
  <foods>
  </foods>
  <flavors>
    <flavor>
      <name>buttered</name>
    </flavor>
    <flavor>
      <name>coconut</name>
    </flavor>
    <flavor>
      <name>cookies</name>
    </flavor>
    <flavor>
      <name>green</name>
    </flavor>
    <flavor>
      <name>jasmin</name>
    </flavor>
    <flavor>
      <name>oily</name>
    </flavor>
    <flavor>
      <name>painty</name>
    </flavor>
    <flavor>
      <name>waxy</name>
    </flavor>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
