<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:08:14 UTC</creation_date>
  <update_date>2017-04-03 04:55:28 UTC</update_date>
  <accession>FDB008765</accession>
  <name>Isoeugenol benzyl ether</name>
  <description>Flavouring ingredient</description>
  <synonyms>
    <synonym>1-(4-Benzyloxy-3-methoxyphenyl)-1-propene</synonym>
    <synonym>1-(Benzyloxy)-2-methoxy-4-(1-propenyl)benzene</synonym>
    <synonym>1-alpha-Phenyl-4-propenylveratrole</synonym>
    <synonym>1-Benzyloxy-2-methoxy-4-propenylbenzene</synonym>
    <synonym>2-Methoxy-1-(phenylmethoxy)-4-(1-propen-1-yl)-benzene</synonym>
    <synonym>2-Methoxy-1-(phenylmethoxy)-4-(1-propenyl)benzene, 9CI</synonym>
    <synonym>2-Methoxy-4-propenylphenyl benzyl ether</synonym>
    <synonym>4-Propenyl-1-benzyloxy-2-methoxybenzene</synonym>
    <synonym>Benzene, 2-methoxy-1-(phenylmethoxy)-4-(1-propen-1-yl)-</synonym>
    <synonym>Benzyl 2-methoxy-4-prop-1-enylphenyl ether</synonym>
    <synonym>FEMA 3698</synonym>
    <synonym>Isoeugenol benzyl ether</synonym>
    <synonym>Isoeugenyl benzyl ether</synonym>
    <synonym>trans-1-Benzyloxy-2-methoxy-4-(1-propenyl)benzene</synonym>
    <synonym>Trans-cinnamyl butyrate</synonym>
    <synonym>Trans-isoeugenyl benzyl ether</synonym>
  </synonyms>
  <chemical_formula>C17H18O2</chemical_formula>
  <average_molecular_weight>254.3236</average_molecular_weight>
  <monisotopic_moleculate_weight>254.13067982</monisotopic_moleculate_weight>
  <iupac_name>1-(benzyloxy)-2-methoxy-4-[(1Z)-prop-1-en-1-yl]benzene</iupac_name>
  <traditional_iupac>1-(benzyloxy)-2-methoxy-4-[(1Z)-prop-1-en-1-yl]benzene</traditional_iupac>
  <cas_registry_number>56-40-6</cas_registry_number>
  <smiles>COC1=C(OCC2=CC=CC=C2)C=CC(\C=C/C)=C1</smiles>
  <inchi>InChI=1S/C17H18O2/c1-3-7-14-10-11-16(17(12-14)18-2)19-13-15-8-5-4-6-9-15/h3-12H,13H2,1-2H3/b7-3-</inchi>
  <inchikey>YKSSSKBJDZDZTD-CLTKARDFSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.</description>
    <direct_parent>Anisoles</direct_parent>
    <kingdom>Organic compounds</kingdom>
    <super_class>Benzenoids</super_class>
    <class>Phenol ethers</class>
    <sub_class>Anisoles</sub_class>
    <molecular_framework>Aromatic homomonocyclic compounds</molecular_framework>
    <alternative_parents>
      <alternative_parent>Alkyl aryl ethers</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Methoxybenzenes</alternative_parent>
      <alternative_parent>Phenoxy compounds</alternative_parent>
      <alternative_parent>Styrenes</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>Alkyl aryl ether</substituent>
      <substituent>Anisole</substituent>
      <substituent>Aromatic homomonocyclic compound</substituent>
      <substituent>Ether</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Methoxybenzene</substituent>
      <substituent>Monocyclic benzene moiety</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Phenoxy compound</substituent>
      <substituent>Styrene</substituent>
    </substituents>
    <external_descriptors>
    </external_descriptors>
  </taxonomy>
  <state/>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>4.66</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-5.45</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>9.10e-04 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
    <property>
      <kind>melting_point</kind>
      <value>Mp 58-60°</value>
    </property>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>4.51</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_basic</kind>
    <value>-4.6</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>1-(benzyloxy)-2-methoxy-4-[(1Z)-prop-1-en-1-yl]benzene</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>254.3236</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>254.13067982</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>COC1=C(OCC2=CC=CC=C2)C=CC(\C=C/C)=C1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C17H18O2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C17H18O2/c1-3-7-14-10-11-16(17(12-14)18-2)19-13-15-8-5-4-6-9-15/h3-12H,13H2,1-2H3/b7-3-</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>YKSSSKBJDZDZTD-CLTKARDFSA-N</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>18.46</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>78.96</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>29.26</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>5</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>acceptor_count</kind>
    <value>2</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>25679</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>146331</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>91716</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>91717</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>91718</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>155172</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>155173</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>155174</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2450599</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2450600</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2450601</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2488416</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2488417</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2488418</spectrum_id>
    </spectrum>
  </spectra>
  <hmdb_id>HMDB32058</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:0x000055ce3005c630&gt;</reference>
  </general_references>
  <foods>
  </foods>
  <flavors>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
