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

• ChemBase ID: 148509
• Molecular Formular: C15H23LuO7
• Molecular Mass: 490.30572
• Monoisotopic Mass: 490.08514908
• SMILES: C/C(=C/C(=O)C)/O[Lu](O/C(=C\C(=O)C)/C)O/C(=C/C(=O)C)/C.O
• Canonical SMILES: C/C(=C/C(=O)C)/O[Lu](O/C(=C/C(=O)C)/C)O/C(=C\C(=O)C)/C.O
• InChI: InChI=1S/3C5H8O2.Lu.H2O/c3*1-4(6)3-5(2)7;;/h3*3,6H,1-2H3;;1H2/q;;;+3;/p-3
• InChIKey: HRUDKMKHQGBECZ-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({bis[(4-oxopent-2-en-2-yl)oxy]lutetio}oxy)pent-3-en-2-one hydrate
• IUPAC Traditional name: 4-({bis[(4-oxopent-2-en-2-yl)oxy]lutetio}oxy)pent-3-en-2-one hydrate
• Synonyms: Lu(acac)3; Lutetium(III) acetylacetonate hydrate; 乙酰丙酮镥(III) 水合物

Database IDs

• CAS Number: 86322-74-9
• MDL Number: MFCD08272319
• PubChem SID: 24873963; 162242684
• PubChem CID: 71311343

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.0569
• Log P: 1.0569
• Molar Refractivity: 82.2747 cm^3
• Polarizability: 36.866108 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 18.943684
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.0569

PROPERTIES

Physical Property

• Apperance: solid
• Melting Point: 158-163 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 63-20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335-H361
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, 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

• Purity: ≥99.9% trace metals basis
• Linear Formula: [CH3COCHC(O)CH3]3Lu · xH2O

DETAILS

Sigma Aldrich - 517658

Packaging
1 g in glass bottle