calcium dibutanoate

• ChemBase ID: 109075
• Molecular Formular: C8H14CaO4
• Molecular Mass: 214.27236
• Monoisotopic Mass: 214.05179991
• SMILES: [Ca+2].CCCC(=O)[O-].CCCC(=O)[O-]
• Canonical SMILES: CCCC(=O)[O-].CCCC(=O)[O-].[Ca+2]
• InChI: InChI=1S/2C4H8O2.Ca/c2*1-2-3-4(5)6;/h2*2-3H2,1H3,(H,5,6);/q;;+2/p-2
• InChIKey: FYPVXEILSNEKOO-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium dibutanoate
• IUPAC Traditional name: calcium(2+) dibutyrate
• Synonyms: CALCIUM BUTYRATE

Database IDs

• CAS Number: 5743-36-2
• PubChem SID: 162096076
• PubChem CID: 6453483

CALCULATED PROPERTIES

• Acid pKa: 4.9079223
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.23125745
• LogD (pH = 7.4): -1.5335919
• Log P: 0.9217588
• Molar Refractivity: 32.7087 cm^3
• Polarizability: 8.534485 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05209739

MP Biomedicals Rare Chemical collection