<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:09:12 UTC</creation_date>
  <update_date>2015-07-20 22:33:56 UTC</update_date>
  <accession>FDB010577</accession>
  <name>Calcium aluminosilicate</name>
  <description>Anticaking agent</description>
  <synonyms>
    <synonym>Calcium aluminosilicate</synonym>
    <synonym>E554?</synonym>
  </synonyms>
  <chemical_formula>Al2CaO12Si4</chemical_formula>
  <average_molecular_weight>398.376</average_molecular_weight>
  <monisotopic_moleculate_weight>397.772349633</monisotopic_moleculate_weight>
  <iupac_name>dialuminium(3+) ion calcium tetrakis(oxosilanebis(olate))</iupac_name>
  <traditional_iupac>dialuminium(3+) ion calcium tetrakis(oxosilanebis(olate))</traditional_iupac>
  <cas_registry_number>12251-31-9</cas_registry_number>
  <smiles>[Al+3].[Al+3].[Ca++].[O-][Si]([O-])=O.[O-][Si]([O-])=O.[O-][Si]([O-])=O.[O-][Si]([O-])=O</smiles>
  <inchi>InChI=1S/2Al.Ca.4O3Si/c;;;4*1-4(2)3/q2*+3;+2;4*-2</inchi>
  <inchikey>WNCYAPRTYDMSFP-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of inorganic compounds known as post-transition metal silicates. These are inorganic compounds in which the largest oxoanion is silicate, and in which the heaviest atom not in an oxoanion is a post-transition metal.</description>
    <direct_parent>Post-transition metal silicates</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 silicates</sub_class>
    <molecular_framework/>
    <alternative_parents>
      <alternative_parent>Inorganic calcium salts</alternative_parent>
      <alternative_parent>Inorganic oxides</alternative_parent>
      <alternative_parent>Metalloid salts</alternative_parent>
      <alternative_parent>Miscellaneous silicates</alternative_parent>
      <alternative_parent>Post-transition metal salts</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>Inorganic calcium salt</substituent>
      <substituent>Inorganic metalloid salt</substituent>
      <substituent>Inorganic oxide</substituent>
      <substituent>Inorganic post-transition metal salt</substituent>
      <substituent>Inorganic salt</substituent>
      <substituent>Post-transition metal silicate</substituent>
      <substituent>Silicate</substituent>
    </substituents>
    <external_descriptors>
    </external_descriptors>
  </taxonomy>
  <state/>
  <predicted_properties>
  </predicted_properties>
  <experimental_properties>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>-1.4</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_acidic</kind>
    <value>3.84</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>dialuminium(3+) ion calcium tetrakis(oxosilanebis(olate))</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>398.376</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>397.772349633</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>[Al+3].[Al+3].[Ca++].[O-][Si]([O-])=O.[O-][Si]([O-])=O.[O-][Si]([O-])=O.[O-][Si]([O-])=O</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>Al2CaO12Si4</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/2Al.Ca.4O3Si/c;;;4*1-4(2)3/q2*+3;+2;4*-2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>WNCYAPRTYDMSFP-UHFFFAOYSA-N</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>63.19</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>4.33</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>4.22</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>acceptor_count</kind>
    <value>3</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>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
