<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:10:40 UTC</creation_date>
  <update_date>2025-11-18 23:43:46 UTC</update_date>
  <accession>FDB013351</accession>
  <name>Calcium diphosphate</name>
  <description>It is used in foods as a nutrient supplement and pH control agent</description>
  <synonyms>
    <synonym>Calcium diphosphate</synonym>
    <synonym>Calcium pyrophosphate</synonym>
    <synonym>Calcium pyrophosphate (Ca2P2O7)</synonym>
    <synonym>Dicalcium diphosphate</synonym>
    <synonym>Dicalcium pyrophosphate</synonym>
    <synonym>Diphosphoric acid, calcium salt</synonym>
    <synonym>Diphosphoric acid, calcium salt (1:2)</synonym>
    <synonym>Pyrophosphoric acid, calcium salt (1:2)</synonym>
  </synonyms>
  <chemical_formula>Ca2O7P2</chemical_formula>
  <average_molecular_weight>254.099</average_molecular_weight>
  <monisotopic_moleculate_weight>253.837107688</monisotopic_moleculate_weight>
  <iupac_name>dicalcium (phosphonatooxy)phosphonate</iupac_name>
  <traditional_iupac>dicalcium diphosphate</traditional_iupac>
  <cas_registry_number>7790-76-3</cas_registry_number>
  <smiles>[Ca++].[Ca++].[O-]P([O-])(=O)OP([O-])([O-])=O</smiles>
  <inchi>InChI=1S/2Ca.H4O7P2/c;;1-8(2,3)7-9(4,5)6/h;;(H2,1,2,3)(H2,4,5,6)/q2*+2;/p-4</inchi>
  <inchikey>JUNWLZAGQLJVLR-UHFFFAOYSA-J</inchikey>
  <taxonomy>
    <description> belongs to the class of inorganic compounds known as alkaline earth metal pyrophosphates. These are inorganic compounds in which the largest oxoanion is pyrophosphate, and in which the heaviest atom not in an oxoanion is an alkaline earth metal.</description>
    <direct_parent>Alkaline earth metal pyrophosphates</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 pyrophosphates</sub_class>
    <molecular_framework/>
    <alternative_parents>
      <alternative_parent>Inorganic calcium salts</alternative_parent>
      <alternative_parent>Inorganic oxides</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>Alkaline earth metal pyrophosphate</substituent>
      <substituent>Inorganic calcium salt</substituent>
      <substituent>Inorganic oxide</substituent>
      <substituent>Inorganic salt</substituent>
    </substituents>
    <external_descriptors>
      <external_descriptor>calcium phosphate</external_descriptor>
    </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>1.7</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>dicalcium (phosphonatooxy)phosphonate</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>254.099</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>253.837107688</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>[Ca++].[Ca++].[O-]P([O-])(=O)OP([O-])([O-])=O</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>Ca2O7P2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/2Ca.H4O7P2/c;;1-8(2,3)7-9(4,5)6/h;;(H2,1,2,3)(H2,4,5,6)/q2*+2;/p-4</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>JUNWLZAGQLJVLR-UHFFFAOYSA-J</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>135.61</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>21.04</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>9.03</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>acceptor_count</kind>
    <value>6</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>donor_count</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>physiological_charge</kind>
    <value>-3</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formal_charge</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <pathways>
  </pathways>
  <spectra>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>1329370</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>1329371</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>1329372</spectrum_id>
    </spectrum>
  </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>odorless</name>
    </flavor>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
