dioxomolybdenumbis(ylium) bis((2Z)-4-oxopent-2-en-2-olate)

• ChemBase ID: 303760
• Molecular Formular: C10H14MoO6
• Molecular Mass: 326.17456
• Monoisotopic Mass: 327.98444617
• SMILES: C/C(=C/C(=O)C)/[O-].C/C(=C/C(=O)C)/[O-].[Mo+2](=O)=O
• Canonical SMILES: [O-]/C(=C\C(=O)C)/C.[O-]/C(=C\C(=O)C)/C.O=[Mo+2]=O
• InChI: InChI=1S/2C5H8O2.Mo.2O/c2*1-4(6)3-5(2)7;;;/h2*3,6H,1-2H3;;;/q;;+2;;/p-2/b2*4-3-
• InChIKey: SKMUJBBRXZPAJY-VGKOASNMSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: dioxomolybdenumbis(ylium) bis((2Z)-4-oxopent-2-en-2-olate)
• IUPAC Traditional name: dioxomolybdenumbis(ylium) bis((2Z)-4-oxopent-2-en-2-olate)
• Synonyms: Bis(acetylacetonato)dioxomolybdenum(VI); Molybdenyl acetylacetonate; Molybdenum(VI) oxide bis(2,4-pentanedionate); 二(乙酰丙酮)氧化钼(VI)

Database IDs

• CAS Number: 17524-05-9
• EC Number: 241-522-0
• MDL Number: MFCD00011506

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: Powder
• Melting Point: ca 185°C dec.

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 99%

REFERENCES

• In the presence of a phase-transfer catalyst, catalyzes the high yield oxidation of secondary alcohols to ketones with sodium percarbonate in acetonitrile or 1,2-dichloroethane. Primary alcohols give moderate to good yields of aldehydes: Synlett, 439 (1996).
• Mild catalyst for the deprotection of acetals in high yield: Synth. Commun., 25, 2529 (1995).