chempirical

Calcium ascorbate dihydrate

C12H18CaO14CAS 5743-28-2426.34 g/mol

Open in Covalent MOL file
O−O−OOOHHOOOOHOHOHHOH2OH2OCa2+
AlcoholAlkeneEsterLactone

Properties

Molecular formula
C12H18CaO14
Molar mass
426.34 g/mol
Exact mass
426.0322 Da
logP
-2.61Crippen estimate
Polar surface area
138.7 Ų
H-bond donors / acceptors
4 / 6
Rotatable bonds
2
Stereocentres
S, R, R, Sin SMILES atom order

Hazards

Not classified as hazardous under GHS by 2 ECHA notifiers. Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
5743-28-2
SMILES
[O-]C[C@H]([O-])[C@H]1OC(=O)C(O)=C1O.O=C1O[C@H]([C@@H](O)CO)C(O)=C1O.O.O.[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.

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

3 names
  • L-Ascorbic acid, calcium salt, hydrate (2:1:2)
  • L-Ascorbic acid, calcium salt (2:1), dihydrate
  • Calcium L-ascorbate dihydrate

Work with Calcium ascorbate dihydrate

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.

Calcium ascorbate5743-27-1Anhydrous Chemistry of ascorbic acid50-81-7Parent compound Erythorbic acid89-65-6Parent compound, diastereomer Sodium ascorbate134-03-2Salt Sodium erythorbate6381-77-7Salt, diastereomer D-Erythro-Hex-2-enonic acid, γ-lactone, sodium salt (1:?)7378-23-6Salt, diastereomer

Similar compounds

3-O-Ethylascorbic acid86404-04-844 % similar Magnesium ascorbyl phosphate108910-78-742 % similar Magnesium ascorbyl phosphate113170-55-142 % similar Ascorbyl glucoside129499-78-139 % similar Ascorbyl palmitate137-66-639 % similar Dehydroascorbic acid490-83-538 % similar Calcium gluconate monohydrate66905-23-536 % similar (+)-5,6-O-Isopropylidene-L-ascorbic acid15042-01-034 % similar

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

Elsewhere

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