magnesium(2+) ion bis((3Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate) dihydrate

• ChemBase ID: 303284
• Molecular Formular: C22H42MgO6
• Molecular Mass: 426.87028
• Monoisotopic Mass: 426.28318076
• SMILES: CC(/C(=C/C(=O)C(C)(C)C)/[O-])(C)C.CC(/C(=C/C(=O)C(C)(C)C)/[O-])(C)C.O.O.[Mg+2]
• Canonical SMILES: [O-]/C(=C\C(=O)C(C)(C)C)/C(C)(C)C.[O-]/C(=C\C(=O)C(C)(C)C)/C(C)(C)C.O.O.[Mg+2]
• InChI: InChI=1S/2C11H20O2.Mg.2H2O/c2*1-10(2,3)8(12)7-9(13)11(4,5)6;;;/h2*7,12H,1-6H3;;2*1H2/q;;+2;;/p-2/b2*8-7-
• InChIKey: WTZQUDYOTSWADB-KKUWAICFSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: magnesium(2+) ion bis((3Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate) dihydrate
• IUPAC Traditional name: magnesium(2+) ion bis((3Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate) dihydrate
• Synonyms: Magnesium-DPM dihydrate; Mg(TMHD)2; Bis(2,2,6,6-tetramethyl-3,5-heptanedionato)magnesium(II) hydrate; 双(2,2,6,6,-四甲基-3,5-庚二酮酸)镁(II)水合物

Database IDs

• CAS Number: 21361-35-3
• MDL Number: MFCD00167208

CALCULATED PROPERTIES

• Acid pKa: 9.938291
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4095163
• LogD (pH = 7.4): 3.408277
• Log P: 3.4095323
• Molar Refractivity: 66.2857 cm^3
• Polarizability: 21.147709 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder
• Melting Point: 135-150°C -H{2}O
• Boiling Point: 150°C/0.05mm subl.

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98+%