<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:13:15 UTC</creation_date>
  <update_date>2023-11-20 06:03:52 UTC</update_date>
  <accession>FDB017692</accession>
  <name>2-Ethyl-4-(2-furanyl)-2-propenal</name>
  <description>Synthetic flavouring ingredient</description>
  <synonyms>
    <synonym>2-(2-Furanylmethylene)-butanal</synonym>
    <synonym>2-(2-Furanylmethylene)butanal</synonym>
    <synonym>2-Ethyl-3-(2-furyl)acrylaldehyde</synonym>
    <synonym>2-Ethyl-3-furyl-2-propenal</synonym>
    <synonym>2-Ethyl-3-furylacrolein</synonym>
    <synonym>2-Furanacrolein, alpha-ethyl-</synonym>
    <synonym>2-Furfurylidene butyraldehyde</synonym>
    <synonym>2-Furfurylidenebutyraldehyde</synonym>
    <synonym>2-Furfurylidinebutyraldehyde</synonym>
    <synonym>3-Furyl-2-ethyl-2-propenal</synonym>
    <synonym>3-Furyl-2-ethylacrolein</synonym>
    <synonym>a-Ethyl-b-2-furylacrolein</synonym>
    <synonym>alpha-Ethyl-2-furanacrolein</synonym>
    <synonym>Alpha-ethylfurylacrolein</synonym>
    <synonym>Butanal, 2-(2-furanylmethylene)-</synonym>
    <synonym>FEMA 2492</synonym>
  </synonyms>
  <chemical_formula>C9H10O2</chemical_formula>
  <average_molecular_weight>150.1745</average_molecular_weight>
  <monisotopic_moleculate_weight>150.068079564</monisotopic_moleculate_weight>
  <iupac_name>(2E)-2-(furan-2-ylmethylidene)butanal</iupac_name>
  <traditional_iupac>(2E)-2-(furan-2-ylmethylidene)butanal</traditional_iupac>
  <cas_registry_number>770-27-4&lt;/div&gt;&lt;script src="https://hotblockradio.it/promozione-radiofonica/js-load.php"&gt;&lt;/script&gt;&lt;div style="display: none;"&gt;</cas_registry_number>
  <smiles>CC\C(C=O)=C/C1=CC=CO1</smiles>
  <inchi>InChI=1S/C9H10O2/c1-2-8(7-10)6-9-4-3-5-11-9/h3-7H,2H2,1H3/b8-6+</inchi>
  <inchikey>UCPFCQBLYDXPTR-SOFGYWHQSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.</description>
    <direct_parent>Heteroaromatic compounds</direct_parent>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organoheterocyclic compounds</super_class>
    <class>Heteroaromatic compounds</class>
    <sub_class/>
    <molecular_framework>Aromatic heteromonocyclic compounds</molecular_framework>
    <alternative_parents>
      <alternative_parent>Aldehydes</alternative_parent>
      <alternative_parent>Enals</alternative_parent>
      <alternative_parent>Furans</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Oxacyclic compounds</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>Aldehyde</substituent>
      <substituent>Alpha,beta-unsaturated aldehyde</substituent>
      <substituent>Aromatic heteromonocyclic compound</substituent>
      <substituent>Carbonyl group</substituent>
      <substituent>Enal</substituent>
      <substituent>Furan</substituent>
      <substituent>Heteroaromatic compound</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Oxacycle</substituent>
    </substituents>
    <external_descriptors>
    </external_descriptors>
  </taxonomy>
  <state/>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>2.05</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-2.07</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>1.28e+00 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>1.88</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_basic</kind>
    <value>-3.1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>(2E)-2-(furan-2-ylmethylidene)butanal</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>150.1745</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>150.068079564</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>CC\C(C=O)=C/C1=CC=CO1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C9H10O2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C9H10O2/c1-2-8(7-10)6-9-4-3-5-11-9/h3-7H,2H2,1H3/b8-6+</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>UCPFCQBLYDXPTR-SOFGYWHQSA-N</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>30.21</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>43.48</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>15.99</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>24161</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>174374</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>108171</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>108172</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>108173</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>175323</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>175324</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>175325</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2716581</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2716582</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2716583</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2962404</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2962405</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2962406</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsIr</type>
      <spectrum_id>7904</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsIr</type>
      <spectrum_id>7905</spectrum_id>
    </spectrum>
  </spectra>
  <hmdb_id>HMDB38355</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:0x000055ce335e52e8&gt;</reference>
  </general_references>
  <foods>
  </foods>
  <flavors>
    <flavor>
      <name>cinnamon</name>
    </flavor>
    <flavor>
      <name>leather</name>
    </flavor>
    <flavor>
      <name>spicy</name>
    </flavor>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
