calcium bis(4-hydroxybutanoate)

• ChemBase ID: 170310
• Molecular Formular: C8H14CaO6
• Molecular Mass: 246.27116
• Monoisotopic Mass: 246.04162915
• SMILES: OCCCC(=O)[O-].[Ca+2].OCCCC(=O)[O-]
• Canonical SMILES: OCCCC(=O)[O-].OCCCC(=O)[O-].[Ca+2]
• InChI: InChI=1S/2C4H8O3.Ca/c2*5-3-1-2-4(6)7;/h2*5H,1-3H2,(H,6,7);/q;;+2/p-2
• InChIKey: AZRRVLSHRWGNRS-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium bis(4-hydroxybutanoate)
• IUPAC Traditional name: calcium bis(gamma hydroxybutyric acid)
• Synonyms: Oxybate Calcium; 4-Hydroxy-butanoic Acid Calcium Salt; γ-Hydroxybutyrate Calcium Salt

Database IDs

• CAS Number: 82316-97-0
• PubChem SID: 164226220
• PubChem CID: 6100372

CALCULATED PROPERTIES

• Acid pKa: 4.440874
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.608916
• LogD (pH = 7.4): -3.371081
• Log P: -0.5149198
• Molar Refractivity: 34.6374 cm^3
• Polarizability: 9.2274685 Å^3
• Polar Surface Area: 60.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White Solid
• Melting Point: 168-170°C

Safety Information

• Storage Condition: Controlled Substance, -20°C Freezer
• Storage Warning: Store in freezer at -20°C