Record Information
Version1.0
Creation date2010-04-08 22:10:40 UTC
Update date2015-07-20 22:58:22 UTC
Primary IDFDB013368
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCalcium citrate
DescriptionEmulsifier in foods, dietary supplement Calcium citrate is an intermediate in the isolation of citric acid from the fermentation process by which citric acid is produced industrially. The citric acid in the broth solution is neutralized by calcium hydroxide, precipitating insoluble calcium citrate. This is then filtered off from the rest of the broth and washed to give clean calcium citrate.
CAS Number813-94-5
Structure
Thumb
Synonyms
SynonymSource
Acicontralbiospider
Calcium 2-hydroxy-1,2,3-propanetricarboxylate (3:2)biospider
Calcium citratedb_source
Calcium citrate [usan]biospider
Calcium citrate, tribasicbiospider
Citracaldb_source
Citric acid, calcium salt (2:3)biospider
Citricalbiospider
E333db_source
Tribasic calcium citratebiospider
Tricalcium citratebiospider
Tricalcium dicitratebiospider
Tricalcium dicitrate tetrahydratebiospider
Predicted Properties
PropertyValueSource
logP-1.3ChemAxon
pKa (Strongest Acidic)3.05ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area132.13 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity35.62 m³·mol⁻¹ChemAxon
Polarizability15.5 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC12H16Ca3O14
IUPAC nametricalcium bis(2-hydroxypropane-1,2,3-tricarboxylic acid)
InChI IdentifierInChI=1S/2C6H8O7.3Ca/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;3*+2
InChI KeyFNAQSUUGMSOBHW-UHFFFAOYSA-N
Isomeric SMILES[Ca++].[Ca++].[Ca++].OC(=O)CC(O)(CC(O)=O)C(O)=O.OC(=O)CC(O)(CC(O)=O)C(O)=O
Average Molecular Weight504.481
Monoisotopic Molecular Weight503.941778685
Classification
DescriptionThis compound belongs to the class of chemical entities known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganic acids and derivatives
Sub ClassCarboxylic acids and derivatives
Direct ParentTricarboxylic acids and derivatives
Alternative Parents
Substituents
  • Tricarboxylic acid or derivatives
  • Hydroxy acid
  • Alpha-hydroxy acid
  • Tertiary alcohol
  • Carboxylic acid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Organic cation
  • Aliphatic acyclic compound
Molecular FrameworkNot Available
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 28.92%; H 2.02%; Ca 24.12%; O 44.94%DFC
Melting Point120 °C (loses water)
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID13136
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDHJD14-D:HTO15-Z
EAFUS ID455
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1098071
SuperScent IDNot Available
Wikipedia IDCalcium_citrate
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
odorless
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference