3-[heptakis(2-methylpropyl)pentacyclo[9.5.1.13,9.15,15.17,13]octasiloxan-1-yl]propyl 2-methylprop-2-enoate

• ChemBase编号: 149809
• 分子式: C35H74O14Si8
• 平均质量: 943.63766
• 单一同位素质量: 942.3232693
• 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)CCCOC(=O)C(=C)C
• Canonical SMILES: CC(C[Si]12O[Si]3(CCCOC(=O)C(=C)C)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/C35H74O14Si8/c1-27(2)20-51-38-50(19-17-18-37-35(36)34(15)16)39-52(21-28(3)4)43-54(41-51,23-30(7)8)47-57(26-33(13)14)48-55(42-51,24-31(9)10)44-53(40-50,22-29(5)6)46-56(45-52,49-57)25-32(11)12/h27-33H,15,17-26H2,1-14,16H3
• InChIKey: CVYLJMBNVJQTGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[heptakis(2-methylpropyl)pentacyclo[9.5.1.1^3,^9.1^5,^1^5.1^7,^1^3]octasiloxan-1-yl]propyl 2-methylprop-2-enoate
• IUPAC传统名: 3-[heptakis(2-methylpropyl)pentacyclo[9.5.1.1^3,^9.1^5,^1^5.1^7,^1^3]octasiloxan-1-yl]propyl 2-methylprop-2-enoate
• 别名: 3-(3,5,7,9,11,13,15-七异丁基五环[9.5.13,9.15,15.17,13]八硅氧烷-1-基)丙基甲基丙烯酸酯; PSS-(1-丙基异丁烯酸)-七异丁基取代; 3-(3,5,7,9,11,13,15-Heptaisobutylpentacyclo[9.5.13,9.15,15.17,13]octasiloxan-1-yl)propylmethacrylate; PSS-(1-Propylmethacrylate)-Heptaisobutyl substituted

登记号

• CAS号: 307531-94-8
• MDL号: MFCD02683452
• PubChem SID: 162243971
• PubChem CID: 3298366

理论计算性质

• 可自由旋转的化学键: 20
• 里宾斯基五规则: false
• 质子受体: 13
• 质子供体: 0
• LogD (pH = 5.5): 13.4305
• LogD (pH = 7.4): 13.4305
• Log P: 13.4305
• 摩尔折射率: 185.3186 cm^3
• 极化性: 94.135025 Å^3
• 极化表面积: 137.06 Å^2

分子性质

理化性质

• 熔点: 108-112 °C(lit.)
• 闪点: >110 °C; >230 °F

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): C35H74O14Si8

详细说明

Sigma Aldrich - 534633

包装
5 g in glass bottle