4-{2-[heptakis(2-methylpropyl)pentacyclo[9.5.1.13,9.15,15.17,13]octasiloxan-1-yl]ethyl}cyclohexane-1,2-diol

• ChemBase编号: 151808
• 分子式: C36H78O14Si8
• 平均质量: 959.68012
• 单一同位素质量: 958.35456943
• SMILES: CC(C)C[Si]12O[Si]3(O[Si]4(O[Si](O1)(O[Si]1(O[Si](O2)(O[Si](O3)(O[Si](O4)(O1)CC(C)C)CC(C)C)CC(C)C)CC(C)C)CC(C)C)CC(C)C)CCC1CCC(C(C1)O)O
• Canonical SMILES: CC(C[Si]12O[Si]3(CCC4CCC(C(C4)O)O)O[Si]4(O[Si](O2)(CC(C)C)O[Si]2(O[Si](O1)(CC(C)C)O[Si](O3)(CC(C)C)O[Si](O4)(O2)CC(C)C)CC(C)C)CC(C)C)C
• InChI: InChI=1S/C36H78O14Si8/c1-27(2)20-52-39-51(18-17-34-15-16-35(37)36(38)19-34)40-53(21-28(3)4)44-55(42-52,23-30(7)8)48-58(26-33(13)14)49-56(43-52,24-31(9)10)45-54(41-51,22-29(5)6)47-57(46-53,50-58)25-32(11)12/h27-38H,15-26H2,1-14H3
• InChIKey: SPLVLZDHFGEUJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[heptakis(2-methylpropyl)pentacyclo[9.5.1.1^3,^9.1^5,^1^5.1^7,^1^3]octasiloxan-1-yl]ethyl}cyclohexane-1,2-diol
• IUPAC传统名: 4-{2-[heptakis(2-methylpropyl)pentacyclo[9.5.1.1^3,^9.1^5,^1^5.1^7,^1^3]octasiloxan-1-yl]ethyl}cyclohexane-1,2-diol
• 别名: 1-(2-反式-环己二醇)乙基-3,5,7,9,11,13,15-异丁基五环[9.5.1.13,9 .15,15.17,13]八硅氧烷; POSS®-反式-环己二醇-异丁基取代; 反式-环己二醇异丁基-POSS®; PSS-(2-(反式-3,4-环己二醇)乙基)-七异丁基取代; 1-(2-trans-Cyclohexanediol)ethyl-3,5,7,9,11,13,15-isobutylpentacyclo[9.5.1.13,9 .15,15.17,13]octasiloxane; trans-Cyclohexanediolisobutyl-POSS®; POSS®-trans-cyclohexanediol-isobutyl substituted; PSS-(2-(trans-3,4-Cyclohexanediol)ethyl)-Heptaisobutyl substituted

登记号

• CAS号: 480439-48-3
• PubChem SID: 162245954
• PubChem CID: 3641239

理论计算性质

• Acid pKa: 13.904679
• 质子受体: 14
• 质子供体: 2
• LogD (pH = 5.5): 11.7581
• LogD (pH = 7.4): 11.7581
• Log P: 11.7581
• 摩尔折射率: 189.4586 cm^3
• 极化性: 95.970245 Å^3
• 极化表面积: 151.22 Å^2
• 可自由旋转的化学键: 17
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: acetone: soluble; acetonitrile: insoluble; chloroform: soluble; hexane: soluble; THF: soluble
• 熔点: 160 °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

• Empirical Formula (Hill Notation): C36H78O14Si8

详细说明

Sigma Aldrich - 560286

包装
5 g in glass bottle
法律信息
POSS 注册商标 Hybrid Plastics, Inc.