3-[(tert-butyldimethylsilyl)oxy]propanal

• ChemBase编号: 163380
• 分子式: C9H20O2Si
• 平均质量: 188.3394
• 单一同位素质量: 188.12325641
• SMILES: C(CO[Si](C)(C)C(C)(C)C)C=O
• Canonical SMILES: O=CCCO[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C9H20O2Si/c1-9(2,3)12(4,5)11-8-6-7-10/h7H,6,8H2,1-5H3
• InChIKey: WGWCJTNWUFFGFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(tert-butyldimethylsilyl)oxy]propanal
• IUPAC传统名: 3-[(tert-butyldimethylsilyl)oxy]propanal
• 别名: 3-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]propanal; 3-(tert-Butyl-dimethylsilanyloxy)propionaldehyde; 3-[(tert-Butyldimethylsilyl)oxy]-1-propanal

登记号

• CAS号: 89922-82-7
• PubChem SID: 162257515
• PubChem CID: 3662392

理论计算性质

• Acid pKa: 13.502542
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6095
• LogD (pH = 7.4): 1.6094997
• Log P: 1.6095
• 摩尔折射率: 47.968 cm^3
• 极化性: 21.004597 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ether; Ethyl Acetate; Hexane; Methanol
• 外观: Pink to Oil

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere