2-(3,3-dimethylbut-1-yn-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase编号: 309785
• 分子式: C12H21BO2
• 平均质量: 208.10494
• 单一同位素质量: 208.16346031
• SMILES: B1(OC(C(O1)(C)C)(C)C)C#CC(C)(C)C
• Canonical SMILES: CC(C#CB1OC(C(O1)(C)C)(C)C)(C)C
• InChI: InChI=1S/C12H21BO2/c1-10(2,3)8-9-13-14-11(4,5)12(6,7)15-13/h1-7H3
• InChIKey: OHUIXIILHRVORA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,3-dimethylbut-1-yn-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC传统名: 2-(3,3-dimethylbut-1-yn-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• 别名: 2-(3,3-dimethyl-1-butyn-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

登记号

• MDL号: MFCD19982757

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.2478
• LogD (pH = 7.4): 4.2478
• Log P: 4.2478
• 摩尔折射率: 56.3473 cm^3
• 极化性: 24.379763 Å^3
• 极化表面积: 18.46 Å^2