calcium diacetate hydrate

• ChemBase ID: 295343
• Molecular Formular: C4H8CaO5
• Molecular Mass: 176.18132
• Monoisotopic Mass: 175.99976434
• SMILES: CC(=O)[O-].CC(=O)[O-].O.[Ca+2]
• Canonical SMILES: [O-]C(=O)C.[O-]C(=O)C.O.[Ca+2]
• InChI: InChI=1S/2C2H4O2.Ca.H2O/c2*1-2(3)4;;/h2*1H3,(H,3,4);;1H2/q;;+2;/p-2
• InChIKey: XQKKWWCELHKGKB-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium diacetate hydrate
• IUPAC Traditional name: calcium diacetate hydrate
• Synonyms: Calcium acetate hydrate; 乙酸钙水合物

Database IDs

• CAS Number: 114460-21-8
• EC Number: 200-540-9
• MDL Number: MFCD00012448
• Beilstein Number: 3692527
• Merck Index: 141646
• PubChem SID: 180680874
• PubChem CID: 82163

CALCULATED PROPERTIES

• Acid pKa: 4.54344
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.2242727
• LogD (pH = 7.4): -2.9968748
• Log P: -0.22334571
• Molar Refractivity: 23.4808 cm^3
• Polarizability: 4.912116 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: dec.
• Density: 1.5

Safety Information

• RTECS: AF7525000
• TSCA Listed: 是

Product Information

• Purity: 99%