chempirical

Calcium citrate tetrahydrate

C12H18Ca3O18CAS 5785-44-4570.49 g/mol

Open in Covalent MOL file
O−OHOO−OO−OO−OHOO−OO−OH2OH2OH2OH2OCa2+Ca2+Ca2+
AlcoholCarboxylic acid

Properties

Molecular formula
C12H18Ca3O18
Molar mass
570.49 g/mol
Exact mass
569.9371 Da
logP
-3.28Crippen estimate
Polar surface area
195.1 Ų
H-bond donors / acceptors
4 / 4
Rotatable bonds
5

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
5785-44-4
SMILES
[O-]C(=O)CC(O)(CC([O-])=O)C([O-])=O.[O-]C(=O)CC(O)(CC([O-])=O)C([O-])=O.O.O.O.O.[Ca+2].[Ca+2].[Ca+2]
InChI

The InChI we hold for this record describes the parent acid and the metal separately rather than the salt above, so it is not shown here.

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Names and synonyms

4 names
  • 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, calcium salt, hydrate (2:3:4)
  • Citric acid, calcium salt (2:3), tetrahydrate
  • 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, calcium salt (2:3), tetrahydrate
  • Tricalcium dicitrate tetrahydrate

Work with Calcium citrate tetrahydrate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

2-Hydroxy-1,2,3-propanetricarboxylic acid hydrate (1:1)5949-29-1Hydrate Calcium citrate813-94-5Anhydrous Citric acid77-92-9Free acid Trisodium citrate68-04-2Salt Potassium citrate866-84-2Salt Ammonium ferric citrate1185-57-5Salt Disodium citrate144-33-2Salt Monosodium citrate18996-35-5Salt Piperazine citrate144-29-6Salt Triammonium citrate3458-72-8Salt Aluminium citrate31142-56-0Salt Clostilbegit50-41-9Salt

Similar compounds

Calcium citrate malate142606-53-961 % similar Calcium β-hydroxy-β-methylbutyrate135236-72-549 % similar Calciate(2-), [[N,N′-1,2-ethanediylbis[N-[(carboxy-κO)methyl]glycinato-κN,κO]](4-)]-, sodium, hydrate (1:2:?), (OC-6-21)-23411-34-938 % similar Disodium propanedioate hydrate26522-85-035 % similar Calcium glycinate35947-07-035 % similar Calcium propanoate4075-81-435 % similar Sodium succinate hexahydrate6106-21-435 % similar Calcium thioglycolate814-71-135 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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