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

• ChemBase ID: 149147
• Molecular Formular: C10H18MgO6
• Molecular Mass: 258.55132
• Monoisotopic Mass: 258.09538
• SMILES: C/C(=C\C(=O)C)/O[Mg]O/C(=C/C(=O)C)/C.O.O
• Canonical SMILES: C/C(=C\C(=O)C)/O[Mg]O/C(=C/C(=O)C)/C.O.O
• InChI: InChI=1S/2C5H8O2.Mg.2H2O/c2*1-4(6)3-5(2)7;;;/h2*3,6H,1-2H3;;2*1H2/q;;+2;;/p-2
• InChIKey: LDRHDOBLZDBGOP-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[(4-oxopent-2-en-2-yl)oxy]magnesio}oxy)pent-3-en-2-one dihydrate
• IUPAC Traditional name: 4-({[(4-oxopent-2-en-2-yl)oxy]magnesio}oxy)pent-3-en-2-one dihydrate
• Synonyms: Mg(acac)2; Magnesium 2,4 pentanedionate dihydrate; Magnesium acetylacetonate dihydrate; 二(2,4-戊二酸)镁 二水合物; 乙酰丙酮镁 二水合物

Database IDs

• CAS Number: 68488-07-3
• MDL Number: MFCD00150168
• PubChem SID: 24847913; 162243315
• PubChem CID: 53393698

CALCULATED PROPERTIES

• Acid pKa: 19.380888
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.0954
• LogD (pH = 7.4): -0.0954
• Log P: -0.0954
• Molar Refractivity: 54.8498 cm^3
• Polarizability: 22.313936 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: solid
• Melting Point: 265 °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: 26-36/37/39
• 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

• Purity: 98%
• Linear Formula: [CH3COCHC(O)CH3]2Mg · 2H2O

DETAILS

Sigma Aldrich - 129577

Packaging
25 g in glass bottle