<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:10:39 UTC</creation_date>
  <update_date>2025-11-18 23:43:34 UTC</update_date>
  <accession>FDB013328</accession>
  <name>Dicalcium orthosilicate</name>
  <description>Anticaking agent</description>
  <synonyms>
    <synonym>Belite</synonym>
    <synonym>Calcium silicate</synonym>
    <synonym>Dicalcium orthosilicate</synonym>
    <synonym>Dicalcium silicate</synonym>
    <synonym>E552</synonym>
    <synonym>Silicic acid (H4SiO4), calcium salt (1:2)</synonym>
  </synonyms>
  <chemical_formula>Ca2O4Si</chemical_formula>
  <average_molecular_weight>172.239</average_molecular_weight>
  <monisotopic_moleculate_weight>171.881767331</monisotopic_moleculate_weight>
  <iupac_name>dicalcium silicate</iupac_name>
  <traditional_iupac>dicalcium orthosilicate</traditional_iupac>
  <cas_registry_number>10034-77-2</cas_registry_number>
  <smiles>[Ca++].[Ca++].[O-][Si]([O-])([O-])[O-]</smiles>
  <inchi>InChI=1S/2Ca.O4Si/c;;1-5(2,3)4/q2*+2;-4</inchi>
  <inchikey>JHLNERQLKQQLRZ-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of inorganic compounds known as alkaline earth metal silicates. These are inorganic compounds in which the largest oxoanion is silicate, and in which the heaviest atom not in an oxoanion is an alkaline earth metal.</description>
    <direct_parent>Alkaline earth metal silicates</direct_parent>
    <kingdom>Inorganic compounds</kingdom>
    <super_class>Mixed metal/non-metal compounds</super_class>
    <class>Alkaline earth metal oxoanionic compounds</class>
    <sub_class>Alkaline earth 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_parents>
    <substituents>
      <substituent>Alkaline earth metal silicate</substituent>
      <substituent>Inorganic calcium salt</substituent>
      <substituent>Inorganic metalloid salt</substituent>
      <substituent>Inorganic oxide</substituent>
      <substituent>Inorganic salt</substituent>
      <substituent>Silicate</substituent>
    </substituents>
    <external_descriptors>
    </external_descriptors>
  </taxonomy>
  <state/>
  <predicted_properties>
  </predicted_properties>
  <experimental_properties>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>-2.6</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_acidic</kind>
    <value>9.82</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_basic</kind>
    <value>-4.8</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>dicalcium silicate</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>172.239</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>171.881767331</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>[Ca++].[Ca++].[O-][Si]([O-])([O-])[O-]</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>Ca2O4Si</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/2Ca.O4Si/c;;1-5(2,3)4/q2*+2;-4</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>JHLNERQLKQQLRZ-UHFFFAOYSA-N</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>92.24</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>5.77</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>5.14</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>0</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>
