4-({bis[(4-oxopent-2-en-2-yl)oxy]cerio}oxy)pent-3-en-2-one hydrate

• ChemBase ID: 150581
• Molecular Formular: C15H23CeO7
• Molecular Mass: 455.45492
• Monoisotopic Mass: 455.04981608
• SMILES: C/C(=C/C(=O)C)/O[Ce](O/C(=C\C(=O)C)/C)O/C(=C/C(=O)C)/C.O
• Canonical SMILES: C/C(=C/C(=O)C)/O[Ce](O/C(=C/C(=O)C)/C)O/C(=C\C(=O)C)/C.O
• InChI: InChI=1S/3C5H8O2.Ce.H2O/c3*1-4(6)3-5(2)7;;/h3*3,6H,1-2H3;;1H2/q;;;+3;/p-3
• InChIKey: KGJWXERBZWXYFB-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({bis[(4-oxopent-2-en-2-yl)oxy]cerio}oxy)pent-3-en-2-one hydrate
• IUPAC Traditional name: 4-({bis[(4-oxopent-2-en-2-yl)oxy]cerio}oxy)pent-3-en-2-one hydrate
• Synonyms: Ce(acac)3; Cerium(III) 2,4-pentanedionate; Cerium(III) acetylacetonate hydrate; 2,4-戊二酮亚铈(III); 乙酰丙酮化铈(III) 水合物

Database IDs

• CAS Number: 206996-61-4
• EC Number: 239-720-7
• MDL Number: MFCD00150164
• PubChem SID: 24863813; 162244742
• PubChem CID: 71311475

CALCULATED PROPERTIES

• Acid pKa: 18.943684
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.0569
• LogD (pH = 7.4): 1.0569
• Log P: 1.0569
• Molar Refractivity: 82.2747 cm^3
• Polarizability: 35.84968 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: crystalline powder

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 63-36/37/38
• Safety Statements: 7-26-36/37/39
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H361
• GHS Precautionary statements: P261-P281-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Product Information

• Linear Formula: Ce(C5H7O2)3 · xH2O

DETAILS

Sigma Aldrich - 381403

Packaging
250 g in glass bottle
50 g in poly bottle