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

• ChemBase编号: 303411
• 分子式: C44H76O8Zr
• 平均质量: 824.29344
• 单一同位素质量: 822.45872339
• SMILES: CC(C)(C)/C(=C/C(=O)C(C)(C)C)/O[Zr](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/C(=C\C(=O)C(C)(C)C)/C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)/C=C(/C(C)(C)C)\O[Zr](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/C(=C\C(=O)C(C)(C)C)/C(C)(C)C
• InChI: InChI=1S/4C11H20O2.Zr/c4*1-10(2,3)8(12)7-9(13)11(4,5)6;/h4*7,12H,1-6H3;/q;;;;+4/p-4/b4*8-7-
• InChIKey: MLSNEJQSDZMDFZ-DNSQIVDOSA-J

名称和登记号

名称

• IUPAC标准名: (4Z)-2,2,6,6-tetramethyl-5-{[tris({[(3Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-yl]oxy})zirconio]oxy}hept-4-en-3-one
• IUPAC传统名: (4Z)-2,2,6,6-tetramethyl-5-{[tris({[(3Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-yl]oxy})zirconio]oxy}hept-4-en-3-one
• 别名: 四(2,2,6,6-四甲基-3,5-庚烷二酮)锆(IV); Zirconium tetrakis(2,2,6,6,-tetramethyl-3,5-heptanedionate); Zr(TMHD)4; Tetrakis(2,2,6,6-tetramethyl-3,5-heptanedionato)zirconium(IV)

登记号

• CAS号: 18865-74-2
• MDL号: MFCD00145380

理论计算性质

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 14.3396
• LogD (pH = 7.4): 14.3396
• Log P: 14.3396
• 摩尔折射率: 218.084 cm^3
• 极化性: 88.50613 Å^3
• 极化表面积: 105.2 Å^2
• 可自由旋转的化学键: 20
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 318-320°C
• 沸点: 180°C/0.1mm subl.

安全信息

• TSCA收录: 否

产品相关信息

• 纯度: 99.9%