<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:11:51 UTC</creation_date>
  <update_date>2025-11-19 00:55:10 UTC</update_date>
  <accession>FDB015441</accession>
  <name>Sodium alum</name>
  <description>Food additive in baking powder, firming agent, buffer. May migrate to food from paper/board packaging</description>
  <synonyms>
    <synonym>Alum, porous</synonym>
    <synonym>Alum, sodium</synonym>
    <synonym>Aluminum sodium disulfate dodecahydrate</synonym>
    <synonym>Aluminum sodium sulfate</synonym>
    <synonym>Aluminum sodium sulfate (AlNa(SO4)2) dodecahydrate</synonym>
    <synonym>g-Alum</synonym>
    <synonym>Hexaaquaaluminium hexaaquasodium sulfate (1:1:2)</synonym>
    <synonym>Monoaluminum monosodium disulfate dodecahydrate</synonym>
    <synonym>Soda alum</synonym>
    <synonym>Sodium alum</synonym>
    <synonym>Sodium aluminum sulfate</synonym>
    <synonym>Sodium aluminum sulfate dodecahydrate</synonym>
    <synonym>Sodium aluminum sulfate dodecahydrate (NaAl(SO4)2.12H2O)</synonym>
    <synonym>Sulfuric acid, aluminum sodium salt (2:1:1), dodecahydrate</synonym>
  </synonyms>
  <chemical_formula>AlH24NaO20S2</chemical_formula>
  <average_molecular_weight>458.28</average_molecular_weight>
  <monisotopic_moleculate_weight>458.001542704</monisotopic_moleculate_weight>
  <iupac_name>aluminium(3+) ion sodium dodecahydrate disulfate</iupac_name>
  <traditional_iupac>aluminium(3+) ion sodium dodecahydrate disulfate</traditional_iupac>
  <cas_registry_number>7784-28-3</cas_registry_number>
  <smiles>O.O.O.O.O.O.O.O.O.O.O.O.[Na+].[Al+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O</smiles>
  <inchi>InChI=1S/Al.Na.2H2O4S.12H2O/c;;2*1-5(2,3)4;;;;;;;;;;;;/h;;2*(H2,1,2,3,4);12*1H2/q+3;+1;;;;;;;;;;;;;;/p-4</inchi>
  <inchikey>ZEMWIYASLJTEHQ-UHFFFAOYSA-J</inchikey>
  <taxonomy>
    <description> belongs to the class of inorganic compounds known as post-transition metal sulfates. These are inorganic compounds in which the largest oxoanion is sulfate, and in which the heaviest atom not in an oxoanion is a post-transition metal.</description>
    <direct_parent>Post-transition metal sulfates</direct_parent>
    <kingdom>Inorganic compounds</kingdom>
    <super_class>Mixed metal/non-metal compounds</super_class>
    <class>Post-transition metal oxoanionic compounds</class>
    <sub_class>Post-transition metal sulfates</sub_class>
    <molecular_framework/>
    <alternative_parents>
      <alternative_parent>Inorganic oxides</alternative_parent>
      <alternative_parent>Inorganic sodium salts</alternative_parent>
      <alternative_parent>Post-transition metal salts</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>Inorganic oxide</substituent>
      <substituent>Inorganic post-transition metal salt</substituent>
      <substituent>Inorganic salt</substituent>
      <substituent>Inorganic sodium salt</substituent>
      <substituent>Post-transition metal sulfate</substituent>
    </substituents>
    <external_descriptors>
    </external_descriptors>
  </taxonomy>
  <state/>
  <predicted_properties>
  </predicted_properties>
  <experimental_properties>
    <property>
      <kind>melting_point</kind>
      <value>Mp 61°</value>
    </property>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>-0.84</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_acidic</kind>
    <value>-3</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>aluminium(3+) ion sodium dodecahydrate disulfate</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>458.28</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>458.001542704</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>O.O.O.O.O.O.O.O.O.O.O.O.[Na+].[Al+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>AlH24NaO20S2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/Al.Na.2H2O4S.12H2O/c;;2*1-5(2,3)4;;;;;;;;;;;;/h;;2*(H2,1,2,3,4);12*1H2/q+3;+1;;;;;;;;;;;;;;/p-4</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>ZEMWIYASLJTEHQ-UHFFFAOYSA-J</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>80.26</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>11.53</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>5.81</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>acceptor_count</kind>
    <value>4</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>donor_count</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>physiological_charge</kind>
    <value>-2</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>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
