4-({dioxo[(4-oxopent-2-en-2-yl)oxy]molybdenio}oxy)pent-3-en-2-one

• ChemBase ID: 149721
• Molecular Formular: C10H14MoO6
• Molecular Mass: 326.17456
• Monoisotopic Mass: 327.98444617
• SMILES: C/C(=C\C(=O)C)/O[Mo](=O)(=O)O/C(=C/C(=O)C)/C
• Canonical SMILES: C/C(=C\C(=O)C)/O[Mo](=O)(=O)O/C(=C/C(=O)C)/C
• InChI: InChI=1S/2C5H8O2.Mo.2O/c2*1-4(6)3-5(2)7;;;/h2*3,6H,1-2H3;;;/q;;+2;;/p-2
• InChIKey: SKMUJBBRXZPAJY-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({dioxo[(4-oxopent-2-en-2-yl)oxy]molybdenio}oxy)pent-3-en-2-one
• IUPAC Traditional name: 4-({dioxo[(4-oxopent-2-en-2-yl)oxy]molybdenio}oxy)pent-3-en-2-one
• Synonyms: MoO2(acac)2; Molybdenum diacetylacetonate dioxide; Molybdenum dioxide bis(acetylacetonate); Molybdenum dioxydiacetylacetonate; Molybdenyl acetylacetonate; Bis(acetylacetonato)dioxomolybdenum(VI); 乙酰丙酮钼

Database IDs

• CAS Number: 17524-05-9
• EC Number: 241-522-0
• MDL Number: MFCD00011506
• PubChem SID: 162243883; 24853651
• PubChem CID: 53393531

CALCULATED PROPERTIES

• Acid pKa: 18.941402
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.0018
• LogD (pH = 7.4): 0.0018
• Log P: 0.0018
• Molar Refractivity: 57.7356 cm^3
• Polarizability: 25.869478 Å^3
• Polar Surface Area: 86.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38-40
• Safety Statements: 23-26-36/37/39-45
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335-H351
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Linear Formula: [CH3COCH=C(O-)CH3]2MoO2

DETAILS

Sigma Aldrich - 227749

Packaging
10, 50 g in poly bottle
Application
Forms a functional model compound for the study of oxotransferase molybdenum enzymes.1