<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:15:28 UTC</creation_date>
  <update_date>2019-11-26 03:19:52 UTC</update_date>
  <accession>FDB021092</accession>
  <name>Methoxyeugenol</name>
  <description>Found in oil of sassafras (Sassafras albidum) root, nutmeg (Myristica fragrans) and Cinnamomum glanduiferum</description>
  <synonyms>
    <synonym>2,6-Dimethoxy-4-(2-propenyl)-phenol</synonym>
    <synonym>2,6-Dimethoxy-4-(2-propenyl)phenol, 9CI</synonym>
    <synonym>2,6-Dimethoxy-4-allylphenol</synonym>
    <synonym>2,6-Dimethoxychavicol</synonym>
    <synonym>4-(2-Propenyl)-2,6-dimethoxyphenol</synonym>
    <synonym>4-(2-Propenyl)-2,6-dimethoxyphenol (4-allylsyringol)</synonym>
    <synonym>4-Allyl-2,6-dimethoxy-phenol</synonym>
    <synonym>4-Allyl-2,6-dimethoxyphenol</synonym>
    <synonym>4-Allyl-2,6-dimethoxyphenol, 8CI</synonym>
    <synonym>4-allyl-2,6-dimetoxyphenol</synonym>
    <synonym>4-Allylsyringol</synonym>
    <synonym>4-Hydroxy-3,5-dimethoxyallylbenzene</synonym>
    <synonym>Methoxyeugenol</synonym>
    <synonym>N-allylcyclohexylamine</synonym>
    <synonym>Phenol, 2,6-dimethoxy-4-(2-propenyl)-</synonym>
    <synonym>Phenol, 2,6-dimethoxy-4-(2-propenyl)- (9CI)</synonym>
    <synonym>Phenol, 4-(2-propenyl)-2,6-dimethoxy</synonym>
    <synonym>Phenol, 4-allyl-2,6-dimethoxy-</synonym>
    <synonym>Phenol, 4-allyl-2,6-dimethoxy- (8CI)</synonym>
  </synonyms>
  <chemical_formula>C11H14O3</chemical_formula>
  <average_molecular_weight>194.2271</average_molecular_weight>
  <monisotopic_moleculate_weight>194.094294314</monisotopic_moleculate_weight>
  <iupac_name>2,6-dimethoxy-4-(prop-2-en-1-yl)phenol</iupac_name>
  <traditional_iupac>2,6-dimethoxy-4-(prop-2-en-1-yl)phenol</traditional_iupac>
  <cas_registry_number>6627-88-9</cas_registry_number>
  <smiles>COC1=CC(CC=C)=CC(OC)=C1O</smiles>
  <inchi>InChI=1S/C11H14O3/c1-4-5-8-6-9(13-2)11(12)10(7-8)14-3/h4,6-7,12H,1,5H2,2-3H3</inchi>
  <inchikey>FWMPKHMKIJDEMJ-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.</description>
    <direct_parent>Methoxyphenols</direct_parent>
    <kingdom>Organic compounds</kingdom>
    <super_class>Benzenoids</super_class>
    <class>Phenols</class>
    <sub_class>Methoxyphenols</sub_class>
    <molecular_framework>Aromatic homomonocyclic compounds</molecular_framework>
    <alternative_parents>
      <alternative_parent>Alkyl aryl ethers</alternative_parent>
      <alternative_parent>Anisoles</alternative_parent>
      <alternative_parent>Dimethoxybenzenes</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Phenoxy compounds</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>Alkyl aryl ether</substituent>
      <substituent>Anisole</substituent>
      <substituent>Aromatic homomonocyclic compound</substituent>
      <substituent>Dimethoxybenzene</substituent>
      <substituent>Ether</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>M-dimethoxybenzene</substituent>
      <substituent>Methoxybenzene</substituent>
      <substituent>Methoxyphenol</substituent>
      <substituent>Monocyclic benzene moiety</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Phenol ether</substituent>
      <substituent>Phenoxy compound</substituent>
    </substituents>
    <external_descriptors>
      <external_descriptor>dimethoxybenzene</external_descriptor>
      <external_descriptor>phenols</external_descriptor>
      <external_descriptor>phenylpropanoid</external_descriptor>
    </external_descriptors>
  </taxonomy>
  <state/>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>2.23</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-2.09</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>1.59e+00 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>2.45</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_acidic</kind>
    <value>9.34</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_basic</kind>
    <value>-4.6</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>2,6-dimethoxy-4-(prop-2-en-1-yl)phenol</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>194.2271</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>194.094294314</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>COC1=CC(CC=C)=CC(OC)=C1O</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C11H14O3</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C11H14O3/c1-4-5-8-6-9(13-2)11(12)10(7-8)14-3/h4,6-7,12H,1,5H2,2-3H3</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>FWMPKHMKIJDEMJ-UHFFFAOYSA-N</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>38.69</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>55.25</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>20.54</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>4</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>acceptor_count</kind>
    <value>3</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>donor_count</kind>
    <value>1</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>2944</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>47170</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>163034</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsIr</type>
      <spectrum_id>9155</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsIr</type>
      <spectrum_id>9156</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsIr</type>
      <spectrum_id>9157</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>4518</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>4645</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>98970</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>98971</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>98972</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>164034</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>164035</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>164036</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2756928</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2756929</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2756930</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2948934</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2948935</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2948936</spectrum_id>
    </spectrum>
  </spectra>
  <hmdb_id>HMDB41194</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:0x000055ce3244b960&gt;</reference>
  </general_references>
  <foods>
    <food>
      <name>Banana</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Musa acuminata</name_scientific>
      <ncbi_taxonomy_id>4641</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>Star anise</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Illicium verum</name_scientific>
      <ncbi_taxonomy_id>124778</ncbi_taxonomy_id>
    </food>
  </foods>
  <flavors>
    <flavor>
      <name>bacon</name>
    </flavor>
    <flavor>
      <name>burnt</name>
    </flavor>
    <flavor>
      <name>flower</name>
    </flavor>
    <flavor>
      <name>ham</name>
    </flavor>
    <flavor>
      <name>meaty</name>
    </flavor>
    <flavor>
      <name>roasted</name>
    </flavor>
    <flavor>
      <name>smoky</name>
    </flavor>
    <flavor>
      <name>sweet</name>
    </flavor>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
