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

• ChemBase ID: 146940
• Molecular Formular: C22H38NiO4
• Molecular Mass: 425.22812
• Monoisotopic Mass: 424.2123526
• SMILES: CC(/C(=C\C(=O)C(C)(C)C)/O[Ni]O/C(=C\C(=O)C(C)(C)C)/C(C)(C)C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)/C=C(\C(C)(C)C)/O[Ni]O/C(=C\C(=O)C(C)(C)C)/C(C)(C)C
• InChI: InChI=1S/2C11H20O2.Ni/c2*1-10(2,3)8(12)7-9(13)11(4,5)6;/h2*7,12H,1-6H3;/q;;+2/p-2
• InChIKey: PIIJAZNTPALBJL-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]nickelio}oxy)hept-4-en-3-one
• IUPAC Traditional name: 2,2,6,6-tetramethyl-5-({[(2,2,6,6-tetramethyl-5-oxohept-3-en-3-yl)oxy]nickelio}oxy)hept-4-en-3-one
• Synonyms: Ni(TMHD)2; Nickel(II) bis(2,2,6,6-tetramethyl-3,5-heptanedionate); 双(2,2,6,6,-四甲基-3,5-庚二酮酸)镍(II)

Database IDs

• CAS Number: 14481-08-4
• MDL Number: MFCD00192348
• PubChem SID: 162241132; 24865189
• PubChem CID: 71311248

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.4198
• LogD (pH = 7.4): 6.4198
• Log P: 6.4198
• Molar Refractivity: 109.042 cm^3
• Polarizability: 45.429058 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: solid
• Melting Point: 219-223 °C(lit.)

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 45-20/21/22
• Safety Statements: 53-36/37-45
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H332-H350
• GHS Precautionary statements: P201-P280-P308 + P313
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Product Information

• Purity: 97%
• Linear Formula: Ni(OCC(CH3)3CHCOC(CH3)3)2

DETAILS

Sigma Aldrich - 403393

Packaging
1 g in glass bottle