2,2,6,6-tetramethyl-5-({[(2,2,6,6-tetramethyl-5-oxohept-3-en-3-yl)oxy]magnesio}oxy)hept-4-en-3-one dihydrate

• ChemBase ID: 142871
• Molecular Formular: C22H42MgO6
• Molecular Mass: 426.87028
• Monoisotopic Mass: 426.28318076
• SMILES: CC(/C(=C\C(=O)C(C)(C)C)/O[Mg]O/C(=C\C(=O)C(C)(C)C)/C(C)(C)C)(C)C.O.O
• Canonical SMILES: O=C(C(C)(C)C)/C=C(\C(C)(C)C)/O[Mg]O/C(=C\C(=O)C(C)(C)C)/C(C)(C)C.O.O
• 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
• InChIKey: WTZQUDYOTSWADB-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,6,6-tetramethyl-5-({[(2,2,6,6-tetramethyl-5-oxohept-3-en-3-yl)oxy]magnesio}oxy)hept-4-en-3-one dihydrate
• IUPAC Traditional name: 2,2,6,6-tetramethyl-5-({[(2,2,6,6-tetramethyl-5-oxohept-3-en-3-yl)oxy]magnesio}oxy)hept-4-en-3-one dihydrate
• Synonyms: Bis(2,2,6,6-tetramethyl-3,5-heptanedionato)magnesium(II) dihydrate; 双(2,2,6,6-四甲基-3,5-庚二酸)镁(II) 二水合物

Database IDs

• CAS Number: 625832-70-4
• MDL Number: MFCD00167208
• PubChem SID: 162237097
• PubChem CID: 71310807

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.3698
• LogD (pH = 7.4): 6.3698
• Log P: 6.3698
• Molar Refractivity: 109.042 cm^3
• Polarizability: 44.368164 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 145-150 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C22H42MgO6

DETAILS

Sigma Aldrich - 710571

Packaging
1 g in glass bottle
Application
Reactant for precursor for deposition of magnesium on oxide films1