cerium(3+) ion tris(4-oxopent-2-en-2-olate)

• ChemBase ID: 111958
• Molecular Formular: C15H21CeO6
• Molecular Mass: 437.43964
• Monoisotopic Mass: 437.03925139
• SMILES: [Ce+3].C/C(=C/C(=O)C)/[O-].C/C(=C/C(=O)C)/[O-].C/C(=C/C(=O)C)/[O-]
• Canonical SMILES: [O-]/C(=C\C(=O)C)/C.[O-]/C(=C\C(=O)C)/C.[O-]/C(=C\C(=O)C)/C.[Ce+3]
• InChI: InChI=1S/3C5H8O2.Ce/c3*1-4(6)3-5(2)7;/h3*3,6H,1-2H3;/q;;;+3/p-3
• InChIKey: PYPNFSVOZBISQN-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: cerium(3+) ion tris(4-oxopent-2-en-2-olate); cerium(3+) ion tris((2Z)-4-oxopent-2-en-2-olate)
• IUPAC Traditional name: cerium(3+) tris(4-oxopent-2-en-2-olate); cerium(3+) ion tris((2Z)-4-oxopent-2-en-2-olate)
• Synonyms: CERIUM ACETYL ACETONATE; Cerium(III) acetylacetonate; Cerium(III) 2,4-pentanedionate hydrate; 水合乙酰丙酮铈(III)

Database IDs

• CAS Number: 15653-01-7; 206996-61-4
• EC Number: 239-720-7
• MDL Number: MFCD00150164
• PubChem SID: 162098130
• PubChem CID: 6450231

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: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder
• Melting Point: 131-132°C

Safety Information

• Storage Warning: Hygroscopic
• TSCA Listed: 否

DETAILS

MP Biomedicals - 05221951

MP Biomedicals Rare Chemical collection