<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:04:53 UTC</creation_date>
  <update_date>2015-07-20 21:38:53 UTC</update_date>
  <accession>FDB001225</accession>
  <name>Calcium ascorbate</name>
  <description>Antioxidant

Calcium ascorbate is a compound with formula CaC12H14O12. It is the calcium salt of ascorbic acid.</description>
  <synonyms>
    <synonym>Ascorbic acid calcium salt</synonym>
    <synonym>Calci-c</synonym>
    <synonym>Calcium ascorbate</synonym>
    <synonym>Calcium Ascorbate 1000mg</synonym>
    <synonym>Calcium ascorbate anhydrous</synonym>
    <synonym>Calcium ascorbate FCC</synonym>
    <synonym>Calcium Ascorbate Pwr 1.3gm/1.25ml</synonym>
    <synonym>Calcium diascorbate</synonym>
    <synonym>Calcium l-ascorbate</synonym>
    <synonym>E302</synonym>
    <synonym>Hemicalcium ascorbate</synonym>
    <synonym>L-Ascorbic acid, calcium salt (2:1)</synonym>
  </synonyms>
  <chemical_formula>C12H16CaO12</chemical_formula>
  <average_molecular_weight>392.326</average_molecular_weight>
  <monisotopic_moleculate_weight>392.026767131</monisotopic_moleculate_weight>
  <iupac_name>calcium bis(5-(1,2-dihydroxyethyl)-3,4-dihydroxy-2,5-dihydrofuran-2-one)</iupac_name>
  <traditional_iupac>calcium bis(C-level)</traditional_iupac>
  <cas_registry_number>5743-27-1</cas_registry_number>
  <smiles>[Ca++].OCC(O)C1OC(=O)C(O)=C1O.OCC(O)C1OC(=O)C(O)=C1O</smiles>
  <inchi>InChI=1S/2C6H8O6.Ca/c2*7-1-2(8)5-3(9)4(10)6(11)12-5;/h2*2,5,7-10H,1H2;/q;;+2</inchi>
  <inchikey>BLORRZQTHNGFTI-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom.</description>
    <direct_parent>Butenolides</direct_parent>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organoheterocyclic compounds</super_class>
    <class>Dihydrofurans</class>
    <sub_class>Furanones</sub_class>
    <molecular_framework/>
    <alternative_parents>
      <alternative_parent>Carbonyl compounds</alternative_parent>
      <alternative_parent>Enediols</alternative_parent>
      <alternative_parent>Enoate esters</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Lactones</alternative_parent>
      <alternative_parent>Monocarboxylic acids and derivatives</alternative_parent>
      <alternative_parent>Organic cations</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Oxacyclic compounds</alternative_parent>
      <alternative_parent>Primary alcohols</alternative_parent>
      <alternative_parent>Secondary alcohols</alternative_parent>
      <alternative_parent>Vinylogous acids</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>2-furanone</substituent>
      <substituent>Alcohol</substituent>
      <substituent>Aliphatic heteromonocyclic compound</substituent>
      <substituent>Alpha,beta-unsaturated carboxylic ester</substituent>
      <substituent>Carbonyl group</substituent>
      <substituent>Carboxylic acid derivative</substituent>
      <substituent>Carboxylic acid ester</substituent>
      <substituent>Enediol</substituent>
      <substituent>Enoate ester</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Lactone</substituent>
      <substituent>Monocarboxylic acid or derivatives</substituent>
      <substituent>Organic cation</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Oxacycle</substituent>
      <substituent>Primary alcohol</substituent>
      <substituent>Secondary alcohol</substituent>
      <substituent>Vinylogous acid</substituent>
    </substituents>
    <external_descriptors>
    </external_descriptors>
  </taxonomy>
  <state/>
  <predicted_properties>
  </predicted_properties>
  <experimental_properties>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>-1.9</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_acidic</kind>
    <value>4.36</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_basic</kind>
    <value>-3</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>calcium bis(5-(1,2-dihydroxyethyl)-3,4-dihydroxy-2,5-dihydrofuran-2-one)</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>392.326</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>392.026767131</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>[Ca++].OCC(O)C1OC(=O)C(O)=C1O.OCC(O)C1OC(=O)C(O)=C1O</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C12H16CaO12</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/2C6H8O6.Ca/c2*7-1-2(8)5-3(9)4(10)6(11)12-5;/h2*2,5,7-10H,1H2;/q;;+2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>BLORRZQTHNGFTI-UHFFFAOYSA-N</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>107.22</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>37.03</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>15.04</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>4</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>acceptor_count</kind>
    <value>5</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>donor_count</kind>
    <value>4</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>physiological_charge</kind>
    <value>-1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formal_charge</kind>
    <value>2</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>odorless</name>
    </flavor>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
