<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:09:50 UTC</creation_date>
  <update_date>2019-11-26 03:05:29 UTC</update_date>
  <accession>FDB011813</accession>
  <name>(-)-(Z)-Tetrahydro-6-(2-pentenyl)-2H-pyran-2-one</name>
  <description>(-)-(Z)-Tetrahydro-6-(2-pentenyl)-2H-pyran-2-one is a flavouring ingredient. It is found in peppermint oil and various types of tea, herbs and spices.</description>
  <synonyms>
    <synonym>(Z)-7-Decen-5-olide</synonym>
    <synonym>(Z)-Dec-7-en-5-olide</synonym>
    <synonym>(Z)-dec-7-en-5-olide [jasmine lactone]</synonym>
    <synonym>(Z)-Tetrahydro-6-(2-pentenyl)-2H-pyran-2-one</synonym>
    <synonym>2H-Pyran-2-one, tetrahydro-6-((Z)-2-penten-1-yl)-</synonym>
    <synonym>2H-Pyran-2-one, tetrahydro-6-(2-pentenyl)-, (Z)-</synonym>
    <synonym>2H-Pyran-2-one, tetrahydro-6-(2Z)-2-penten-1-yl-</synonym>
    <synonym>2H-Pyran-2-one, tetrahydro-6-(2Z)-2-pentenyl-</synonym>
    <synonym>5-(2-Pentenyl)pentanolide, cis-</synonym>
    <synonym>5-Hydroxy-7(Z)-decenoic acid delta-lactone</synonym>
    <synonym>5-Hydroxy-7(Z)-decenoic acid-&amp;laquo;delta&amp;raquo;-lactone</synonym>
    <synonym>5-Hydroxy-7(Z)-decenoic acid-delta-lactone</synonym>
    <synonym>5-Hydroxy-7(Z)-decenoic acid-laquo deltaraquo -lactone</synonym>
    <synonym>cis-5-(2-Pentenyl)pentanolide</synonym>
    <synonym>cis-7-Decen-5-olide</synonym>
    <synonym>Dec-7-en-5-olide, (Z)-</synonym>
    <synonym>Dec-7(Z)-en-5-olide</synonym>
    <synonym>FEMA 3745</synonym>
    <synonym>Tetrahydro-6-((Z)-2-penten-1-yl)-2H-pyran-2-one</synonym>
    <synonym>Tetrahydro-6-(2-pentenyl)-(Z)-2H-pyran-2-one</synonym>
    <synonym>Tetrahydro-6-(2-pentenyl)-2H-pyran-2-one, (Z)-</synonym>
    <synonym>Tetrahydro-6-(2Z)-2-penten-1-yl-2H-pyran-2-one</synonym>
    <synonym>Tetrahydro-6-(2Z)-2-pentenyl-2H-pyran-2-one</synonym>
    <synonym>Tetrahydro-6-(cis-2-pentenyl)-2H-pyran-2-one</synonym>
  </synonyms>
  <chemical_formula>C10H16O2</chemical_formula>
  <average_molecular_weight>168.2328</average_molecular_weight>
  <monisotopic_moleculate_weight>168.115029756</monisotopic_moleculate_weight>
  <iupac_name>6-[(2E)-pent-2-en-1-yl]oxan-2-one</iupac_name>
  <traditional_iupac>6-[(2E)-pent-2-en-1-yl]oxan-2-one</traditional_iupac>
  <cas_registry_number>25524-95-2</cas_registry_number>
  <smiles>CC\C=C\CC1CCCC(=O)O1</smiles>
  <inchi>InChI=1S/C10H16O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h3-4,9H,2,5-8H2,1H3/b4-3+</inchi>
  <inchikey>XPPALVZZCMPTIV-ONEGZZNKSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety.</description>
    <direct_parent>Delta valerolactones</direct_parent>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organoheterocyclic compounds</super_class>
    <class>Lactones</class>
    <sub_class>Delta valerolactones</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>Oxanes</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>Delta valerolactone</substituent>
      <substituent>Delta_valerolactone</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>Oxane</substituent>
    </substituents>
    <external_descriptors>
    </external_descriptors>
  </taxonomy>
  <state/>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>3.00</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-2.69</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>3.40e-01 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>2.51</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_basic</kind>
    <value>-7</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>6-[(2E)-pent-2-en-1-yl]oxan-2-one</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>168.2328</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>168.115029756</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>CC\C=C\CC1CCCC(=O)O1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C10H16O2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C10H16O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h3-4,9H,2,5-8H2,1H3/b4-3+</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>XPPALVZZCMPTIV-ONEGZZNKSA-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>48.77</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>19.46</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>3</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>22761</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>166851</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsIr</type>
      <spectrum_id>6205</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsIr</type>
      <spectrum_id>6206</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>316522</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>316523</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>316524</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>362818</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>362819</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>362820</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2832993</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2832994</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2832995</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2849129</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2849130</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2849131</spectrum_id>
    </spectrum>
  </spectra>
  <hmdb_id>HMDB33700</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:0x000055ce31dbe9a8&gt;</reference>
  </general_references>
  <foods>
    <food>
      <name>Black tea</name>
      <food_type>Type 1</food_type>
      <category/>
      <name_scientific/>
      <ncbi_taxonomy_id/>
    </food>
    <food>
      <name>Green tea</name>
      <food_type>Type 1</food_type>
      <category/>
      <name_scientific/>
      <ncbi_taxonomy_id/>
    </food>
    <food>
      <name>Herbal tea</name>
      <food_type>Type 1</food_type>
      <category/>
      <name_scientific/>
      <ncbi_taxonomy_id/>
    </food>
    <food>
      <name>Herbs and Spices</name>
      <food_type>Unknown</food_type>
      <category>generic</category>
      <name_scientific/>
      <ncbi_taxonomy_id/>
    </food>
    <food>
      <name>Red tea</name>
      <food_type>Type 1</food_type>
      <category/>
      <name_scientific/>
      <ncbi_taxonomy_id/>
    </food>
    <food>
      <name>Tea</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Camellia sinensis</name_scientific>
      <ncbi_taxonomy_id>4442</ncbi_taxonomy_id>
    </food>
  </foods>
  <flavors>
    <flavor>
      <name>coconut</name>
    </flavor>
    <flavor>
      <name>creamy</name>
    </flavor>
    <flavor>
      <name>jasmin</name>
    </flavor>
    <flavor>
      <name>peach</name>
    </flavor>
    <flavor>
      <name>waxy</name>
    </flavor>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
