<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:11:44 UTC</creation_date>
  <update_date>2015-07-20 23:16:07 UTC</update_date>
  <accession>FDB015267</accession>
  <name>3-Phenylpropyl isovalerate</name>
  <description>Flavouring ingredient

Thioridazine is a trifluoro-methyl phenothiazine derivative intended for the management of schizophrenia and other psychotic disorders. Thioridazine has not been shown effective in the management of behaviorial complications in patients with mental retardation.</description>
  <synonyms>
    <synonym>(+-)-thioridazine</synonym>
    <synonym>3-Phenylpropyl isopentanoate</synonym>
    <synonym>3-Phenylpropyl isovalerate</synonym>
    <synonym>3-Phenylpropyl-β-methylbutyrate</synonym>
    <synonym>DL-thioridazine</synonym>
    <synonym>FEMA 2899</synonym>
    <synonym>Hydrocinnamyl isovalerate</synonym>
    <synonym>Mallorol</synonym>
    <synonym>Malloryl</synonym>
    <synonym>Meleril</synonym>
    <synonym>Mellaril</synonym>
    <synonym>Mellaril (*hydrochloride*)</synonym>
    <synonym>Mellaril-s</synonym>
    <synonym>Mellaril-s (TN)</synonym>
    <synonym>Mellerets</synonym>
    <synonym>Mellerette</synonym>
    <synonym>Melleretten</synonym>
    <synonym>Melleril</synonym>
    <synonym>Melleril (liquid)</synonym>
    <synonym>Melleryl</synonym>
    <synonym>Sonapax</synonym>
    <synonym>Thioridazin</synonym>
    <synonym>Thioridazine</synonym>
    <synonym>Thioridazine (usp/inn)</synonym>
    <synonym>Thioridazine [usan:inn:ban]</synonym>
    <synonym>Thioridazine chloride</synonym>
    <synonym>Thioridazine HCL</synonym>
    <synonym>Thioridazine hydrochloride</synonym>
    <synonym>Thioridazine prolongatum</synonym>
    <synonym>Thioridazinum</synonym>
    <synonym>Thioxidazine</synonym>
    <synonym>Thoridazine hydrochloride</synonym>
    <synonym>Tioridazina</synonym>
    <synonym>TRZ</synonym>
  </synonyms>
  <chemical_formula>C14H20O2</chemical_formula>
  <average_molecular_weight>220.3074</average_molecular_weight>
  <monisotopic_moleculate_weight>220.146329884</monisotopic_moleculate_weight>
  <iupac_name>3-phenylpropyl 3-methylbutanoate</iupac_name>
  <traditional_iupac>3-phenylpropyl 3-methylbutanoate</traditional_iupac>
  <cas_registry_number>5452-07-3</cas_registry_number>
  <smiles>CC(C)CC(=O)OCCCC1=CC=CC=C1</smiles>
  <inchi>InChI=1S/C14H20O2/c1-12(2)11-14(15)16-10-6-9-13-7-4-3-5-8-13/h3-5,7-8,12H,6,9-11H2,1-2H3</inchi>
  <inchikey>LBNFCOMOXOWXCD-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.</description>
    <direct_parent>Fatty acid esters</direct_parent>
    <kingdom>Organic compounds</kingdom>
    <super_class>Lipids and lipid-like molecules</super_class>
    <class>Fatty Acyls</class>
    <sub_class>Fatty acid esters</sub_class>
    <molecular_framework>Aromatic homomonocyclic compounds</molecular_framework>
    <alternative_parents>
      <alternative_parent>Benzene and substituted derivatives</alternative_parent>
      <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_parents>
    <substituents>
      <substituent>Aromatic homomonocyclic compound</substituent>
      <substituent>Benzenoid</substituent>
      <substituent>Carbonyl group</substituent>
      <substituent>Carboxylic acid derivative</substituent>
      <substituent>Carboxylic acid ester</substituent>
      <substituent>Fatty acid ester</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Monocarboxylic acid or derivatives</substituent>
      <substituent>Monocyclic benzene moiety</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organooxygen compound</substituent>
    </substituents>
    <external_descriptors>
    </external_descriptors>
  </taxonomy>
  <state/>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>4.04</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-4.47</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>7.39e-03 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>3.81</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_basic</kind>
    <value>-7</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>3-phenylpropyl 3-methylbutanoate</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>220.3074</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>220.146329884</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>CC(C)CC(=O)OCCCC1=CC=CC=C1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C14H20O2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C14H20O2/c1-12(2)11-14(15)16-10-6-9-13-7-4-3-5-8-13/h3-5,7-8,12H,6,9-11H2,1-2H3</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>LBNFCOMOXOWXCD-UHFFFAOYSA-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>65.16</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>25.98</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>7</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>11714</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>28623</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>101817</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>156315</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>74727</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>74728</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>74729</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>134193</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>134194</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>134195</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2844689</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2844690</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2844691</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2860561</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2860562</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2860563</spectrum_id>
    </spectrum>
  </spectra>
  <hmdb_id>HMDB36389</hmdb_id>
  <pubchem_compound_id/>
  <chemspider_id/>
  <kegg_id/>
  <chebi_id>9566</chebi_id>
  <biocyc_id/>
  <het_id/>
  <wikipidia/>
  <vmh_id/>
  <fbonto_id/>
  <foodb_id/>
  <general_references>
    <reference>#&lt;Reference:0x000055ce3212ba28&gt;</reference>
  </general_references>
  <foods>
  </foods>
  <flavors>
    <flavor>
      <name>plum</name>
    </flavor>
    <flavor>
      <name>raspberry</name>
    </flavor>
    <flavor>
      <name>strawberry</name>
    </flavor>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
