calcium bis(2-hydroxypropanoate)

• ChemBase ID: 126346
• Molecular Formular: C6H10CaO6
• Molecular Mass: 218.218
• Monoisotopic Mass: 218.01032902
• SMILES: [Ca+2].[O-]C(=O)C(O)C.[O-]C(=O)C(O)C
• Canonical SMILES: CC(C(=O)[O-])O.CC(C(=O)[O-])O.[Ca+2]
• InChI: InChI=1S/2C3H6O3.Ca/c2*1-2(4)3(5)6;/h2*2,4H,1H3,(H,5,6);/q;;+2/p-2
• InChIKey: MKJXYGKVIBWPFZ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium bis(2-hydroxypropanoate)
• IUPAC Traditional name: calcium dilactate
• Synonyms: calcium lactate 5-hydrate; calcium lactate; 2-hydroxypropanoic acid; calcium salt pentahydrate; Calcium lactate

Database IDs

• CAS Number: 814-80-2
• PubChem SID: 162220682
• PubChem CID: 13144
• ATC CODE: A12AA05
• Chemspider ID: 12592
• Unique Ingredient Identifier: 2URQ2N32W3
• Wikipedia Title: Calcium_lactate

CALCULATED PROPERTIES

• Acid pKa: 3.7849424
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1885695
• LogD (pH = 7.4): -3.7410624
• Log P: -0.4718295
• Molar Refractivity: 29.6769 cm^3
• Polarizability: 7.4274864 Å^3
• Polar Surface Area: 60.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 7.9 g/100 mL (30 °C) in water; very soluble in ethanol
• Apperance: white or off-white powder
• Melting Point: 240 °C (anhydrous) ; 120 °C (pentahydrate)
• Density: 1.494 g/cm^3
• Refractive Index: 1.470
• pKa: 6.0-8.5
• Odor: slightly efflorescent