<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:13:13 UTC</creation_date>
  <update_date>2025-11-19 01:55:58 UTC</update_date>
  <accession>FDB017653</accession>
  <name>Sodium diacetate</name>
  <description>Flavouring agent for snack foods. Antibacterial and mold inhibitor especies for baked goods. pH control agent</description>
  <synonyms>
    <synonym>Acetic acid dimer, sodium salt</synonym>
    <synonym>Acetic acid sodium salt (2:1), 9CI</synonym>
    <synonym>Acetic acid, sodium salt (2:1)</synonym>
    <synonym>Acetic Acid, Sodium Salt, Compd. With Acetic Acid (1:1)</synonym>
    <synonym>Acid acetate</synonym>
    <synonym>Dykon</synonym>
    <synonym>E 262</synonym>
    <synonym>FEMA 3900</synonym>
    <synonym>Sodium acetate (1:2)</synonym>
    <synonym>Sodium acetate, acid</synonym>
    <synonym>Sodium acetate, compd. with acetic acid (1:1)</synonym>
    <synonym>Sodium acid acetate</synonym>
    <synonym>Sodium diacetate</synonym>
    <synonym>Sodium hydrogen acetate</synonym>
    <synonym>Sodium hydrogen di(acetate)</synonym>
    <synonym>Sodium hydrogen diacetate</synonym>
  </synonyms>
  <chemical_formula>C4H7NaO4</chemical_formula>
  <average_molecular_weight>142.0857</average_molecular_weight>
  <monisotopic_moleculate_weight>142.024203387</monisotopic_moleculate_weight>
  <iupac_name>sodium acetic acid acetate</iupac_name>
  <traditional_iupac>sodium acetic acid acetate</traditional_iupac>
  <cas_registry_number>126-96-5</cas_registry_number>
  <smiles>[Na+].CC(O)=O.CC([O-])=O</smiles>
  <inchi>InChI=1S/2C2H4O2.Na/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+1/p-1</inchi>
  <inchikey>BHZOKUMUHVTPBX-UHFFFAOYSA-M</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as acetate salts. These are organic compounds containing acetic acid as its acid component.</description>
    <direct_parent>Acetate salts</direct_parent>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organic acids and derivatives</super_class>
    <class>Carboxylic acids and derivatives</class>
    <sub_class>Carboxylic acid derivatives</sub_class>
    <molecular_framework/>
    <alternative_parents>
      <alternative_parent>Carbonyl compounds</alternative_parent>
      <alternative_parent>Carboxylic acids</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Monocarboxylic acids and derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Organic sodium salts</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>Acetate salt</substituent>
      <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 alkali metal salt</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organic salt</substituent>
      <substituent>Organic sodium salt</substituent>
      <substituent>Organooxygen compound</substituent>
    </substituents>
    <external_descriptors>
    </external_descriptors>
  </taxonomy>
  <state/>
  <predicted_properties>
  </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>sodium acetic acid acetate</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>142.0857</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>142.024203387</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>[Na+].CC(O)=O.CC([O-])=O</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C4H7NaO4</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/2C2H4O2.Na/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+1/p-1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>BHZOKUMUHVTPBX-UHFFFAOYSA-M</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>40.13</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>23.48</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>4.96</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>0</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>
  </spectra>
  <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>bland</name>
    </flavor>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
