<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:14:33 UTC</creation_date>
  <update_date>2025-11-19 02:24:12 UTC</update_date>
  <accession>FDB019725</accession>
  <name>Pyroligneous acid</name>
  <description>It is used for smoking meats and fish

Pyroligneous acid, also called wood vinegar, is a dark liquid produced through the natural act of carbonization, which occurs when wood is heated in an airless container during charcoal production. 

A volatile, complex combination obtained by the destructive distillation of wood. It may contain acetic acid, acetone, furfural, methanol and various tars. (SciFinder)</description>
  <synonyms>
    <synonym>FEMA 2967</synonym>
    <synonym>Liquid smoke</synonym>
    <synonym>Pyroligneous acids</synonym>
    <synonym>Pyroligneous vinegar</synonym>
    <synonym>Wood tar</synonym>
    <synonym>Wood vinegar</synonym>
  </synonyms>
  <chemical_formula>C2H4O2</chemical_formula>
  <average_molecular_weight>60.052</average_molecular_weight>
  <monisotopic_moleculate_weight>60.021129372</monisotopic_moleculate_weight>
  <iupac_name>acetic acid</iupac_name>
  <traditional_iupac>acetic acid</traditional_iupac>
  <cas_registry_number>8030-97-5</cas_registry_number>
  <smiles>CC(O)=O</smiles>
  <inchi>InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)</inchi>
  <inchikey>QTBSBXVTEAMEQO-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH.</description>
    <direct_parent>Carboxylic acids</direct_parent>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organic acids and derivatives</super_class>
    <class>Carboxylic acids and derivatives</class>
    <sub_class>Carboxylic acids</sub_class>
    <molecular_framework>Aliphatic acyclic compounds</molecular_framework>
    <alternative_parents>
      <alternative_parent>Carbonyl compounds</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>Aliphatic acyclic compound</substituent>
      <substituent>Carbonyl group</substituent>
      <substituent>Carboxylic acid</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Monocarboxylic acid or derivatives</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organooxygen compound</substituent>
    </substituents>
    <external_descriptors>
      <external_descriptor>Saturated fatty acids</external_descriptor>
      <external_descriptor>Straight chain fatty acids</external_descriptor>
      <external_descriptor>Straight chain fatty acids</external_descriptor>
      <external_descriptor>monocarboxylic acid</external_descriptor>
    </external_descriptors>
  </taxonomy>
  <state/>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>-0.12</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>0.73</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>3.23e+02 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>-0.22</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_acidic</kind>
    <value>4.54</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>acetic acid</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>60.052</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>60.021129372</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>CC(O)=O</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C2H4O2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>QTBSBXVTEAMEQO-UHFFFAOYSA-N</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>37.3</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>12.64</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>5.34</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>acceptor_count</kind>
    <value>2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>donor_count</kind>
    <value>1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>physiological_charge</kind>
    <value>-1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formal_charge</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <pathways>
  </pathways>
  <spectra>
    <spectrum>
      <type>Specdb::EiMs</type>
      <spectrum_id>1279</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>3237</spectrum_id>
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    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>29450</spectrum_id>
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    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>37262</spectrum_id>
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    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>99523</spectrum_id>
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    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>134868</spectrum_id>
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    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>142602</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>1047402</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsIr</type>
      <spectrum_id>118</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsIr</type>
      <spectrum_id>119</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsIr</type>
      <spectrum_id>120</spectrum_id>
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    <spectrum>
      <type>Specdb::NmrTwoD</type>
      <spectrum_id>939</spectrum_id>
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    <spectrum>
      <type>Specdb::NmrTwoD</type>
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      <type>Specdb::NmrOneD</type>
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      <type>Specdb::NmrOneD</type>
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      <type>Specdb::NmrOneD</type>
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      <type>Specdb::NmrOneD</type>
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      <type>Specdb::NmrOneD</type>
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      <type>Specdb::MsMs</type>
      <spectrum_id>69</spectrum_id>
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      <type>Specdb::MsMs</type>
      <spectrum_id>70</spectrum_id>
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      <type>Specdb::MsMs</type>
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      <type>Specdb::MsMs</type>
      <spectrum_id>2640</spectrum_id>
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      <type>Specdb::MsMs</type>
      <spectrum_id>179742</spectrum_id>
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      <type>Specdb::MsMs</type>
      <spectrum_id>179743</spectrum_id>
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      <type>Specdb::MsMs</type>
      <spectrum_id>179744</spectrum_id>
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    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>182076</spectrum_id>
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    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>182077</spectrum_id>
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    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>182078</spectrum_id>
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      <type>Specdb::MsMs</type>
      <spectrum_id>437112</spectrum_id>
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      <spectrum_id>437114</spectrum_id>
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      <type>Specdb::MsMs</type>
      <spectrum_id>437115</spectrum_id>
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      <type>Specdb::MsMs</type>
      <spectrum_id>437116</spectrum_id>
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      <type>Specdb::MsMs</type>
      <spectrum_id>2268979</spectrum_id>
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    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2268980</spectrum_id>
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      <type>Specdb::MsMs</type>
      <spectrum_id>2268981</spectrum_id>
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    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>3072966</spectrum_id>
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    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>3072967</spectrum_id>
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  </spectra>
  <hmdb_id>HMDB0000042</hmdb_id>
  <pubchem_compound_id/>
  <chemspider_id/>
  <kegg_id/>
  <chebi_id/>
  <biocyc_id/>
  <het_id/>
  <wikipidia/>
  <vmh_id/>
  <fbonto_id/>
  <foodb_id/>
  <general_references>
  </general_references>
  <foods>
  </foods>
  <flavors>
    <flavor>
      <name>bacon</name>
    </flavor>
    <flavor>
      <name>phenolic</name>
    </flavor>
    <flavor>
      <name>smoke</name>
    </flavor>
    <flavor>
      <name>woody</name>
    </flavor>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
