calcium bis((2Z)-4-oxopent-2-en-2-olate)

• ChemBase ID: 303134
• Molecular Formular: C10H14CaO4
• Molecular Mass: 238.29376
• Monoisotopic Mass: 238.05179991
• SMILES: C/C(=C/C(=O)C)/[O-].C/C(=C/C(=O)C)/[O-].[Ca+2]
• Canonical SMILES: [O-]/C(=C\C(=O)C)/C.[O-]/C(=C\C(=O)C)/C.[Ca+2]
• InChI: InChI=1S/2C5H8O2.Ca/c2*1-4(6)3-5(2)7;/h2*3,6H,1-2H3;/q;;+2/p-2/b2*4-3-
• InChIKey: QAZYYQMPRQKMAC-FDGPNNRMSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium bis((2Z)-4-oxopent-2-en-2-olate)
• IUPAC Traditional name: calcium bis((2Z)-4-oxopent-2-en-2-olate)
• Synonyms: Calcium acetylacetonate; Calcium 2,4-pentanedionate hydrate; 乙酰丙酮钙水合物

Database IDs

• CAS Number: 345909-31-1
• EC Number: 243-001-3
• MDL Number: MFCD00013486

CALCULATED PROPERTIES

• Acid pKa: 9.890059
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.34448203
• LogD (pH = 7.4): 0.34309724
• Log P: 0.3444997
• Molar Refractivity: 39.1896 cm^3
• Polarizability: 10.113493 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Crystalline
• Melting Point: 175°C dec.

Safety Information

• TSCA Listed: 是

Product Information

• Purity: 99%