5-{[bis(propan-2-yloxy)[(2,2,6,6-tetramethyl-5-oxohept-3-en-3-yl)oxy]zirconio]oxy}-2,2,6,6-tetramethylhept-4-en-3-one

• ChemBase编号: 147774
• 分子式: C28H52O6Zr
• 平均质量: 575.93288
• 单一同位素质量: 574.28109338
• SMILES: CC(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)OC(C)C)C
• Canonical SMILES: CC(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)OC(C)C)C
• InChI: InChI=1S/2C11H20O2.2C3H7O.Zr/c2*1-10(2,3)8(12)7-9(13)11(4,5)6;2*1-3(2)4;/h2*7,12H,1-6H3;2*3H,1-2H3;/q;;2*-1;+4/p-2
• InChIKey: KRVCDPIRAUSAMU-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: 5-{[bis(propan-2-yloxy)[(2,2,6,6-tetramethyl-5-oxohept-3-en-3-yl)oxy]zirconio]oxy}-2,2,6,6-tetramethylhept-4-en-3-one
• IUPAC传统名: 5-({diisopropoxy[(2,2,6,6-tetramethyl-5-oxohept-3-en-3-yl)oxy]zirconio}oxy)-2,2,6,6-tetramethylhept-4-en-3-one
• 别名: 二异丙氧基双(2,2,6,6-四甲基-3,5-庚二酮酸)锆(IV); Zirconium(IV) diisopropoxidebis(2,2,6,6-tetramethyl-3,5-heptanedionate)

登记号

• CAS号: 204522-78-1
• MDL号: MFCD01863560
• PubChem SID: 24872881; 162241957
• PubChem CID: 71311303

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 9.0644
• LogD (pH = 7.4): 9.0644
• Log P: 9.0644
• 摩尔折射率: 141.4706 cm^3
• 极化性: 59.419544 Å^3
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 98-107 °C(lit.)

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥99.99%
• 线性分子式: Zr(OCC(CH3)3CHCOC(CH3)3)2(OC3H7)2

详细说明

Sigma Aldrich - 494151

General description
Atomic number of base material: 40 Zirconium
包装
25 g in glass bottle