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

• ChemBase ID: 112595
• Molecular Formular: C15H21GdO6
• Molecular Mass: 454.57364
• Monoisotopic Mass: 455.05791639
• SMILES: [Gd+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.[Gd+3]
• InChI: InChI=1S/3C5H8O2.Gd/c3*1-4(6)3-5(2)7;/h3*3,6H,1-2H3;/q;;;+3/p-3
• InChIKey: IQGAADOKZGEEQE-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: gadolinium(3+) ion tris(4-oxopent-2-en-2-olate); gadolinium(3+) ion tris((2Z)-4-oxopent-2-en-2-olate)
• IUPAC Traditional name: gadolinium(3+) tris(4-oxopent-2-en-2-olate); gadolinium(3+) ion tris((2Z)-4-oxopent-2-en-2-olate)
• Synonyms: GADOLINIUM ACETYL ACETONATE; Gadolinium acetylacetonate; Gadolinium(III) 2,4-pentanedionate hydrate, REacton®; 乙酰丙酮钆(III)水合物, REacton®

Database IDs

• CAS Number: 64438-54-6; 14284-87-8
• EC Number: 238-186-2
• MDL Number: MFCD00013493
• PubChem SID: 162097534
• PubChem CID: 14123091

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: 143.5°C

Safety Information

• Storage Warning: Hygroscopic
• TSCA Listed: 是

Product Information

• Purity: 99.9% (REO)

DETAILS

MP Biomedicals - 05224806

MP Biomedicals Rare Chemical collection