2-[(1E)-3,3-dimethylbut-1-en-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase编号: 141384
• 分子式: C12H23BO2
• 平均质量: 210.12082
• 单一同位素质量: 210.17911038
• SMILES: B1(OC(C(O1)(C)C)(C)C)/C=C/C(C)(C)C
• Canonical SMILES: CC(/C=C/B1OC(C(O1)(C)C)(C)C)(C)C
• InChI: InChI=1S/C12H23BO2/c1-10(2,3)8-9-13-14-11(4,5)12(6,7)15-13/h8-9H,1-7H3/b9-8+
• InChIKey: VTGDQOPDGQPGRO-CMDGGOBGSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1E)-3,3-dimethylbut-1-en-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC传统名: 2-[(1E)-3,3-dimethylbut-1-en-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• 别名: E-2-(3,3-二甲基丁烯基)硼酸频哪醇酯; 反式-2-(3,3-二甲基丁-1-烯基)-4,4,5,5-四甲基-1,3,2-二氧杂环戊硼烷; 反式-(3,3-二甲基丁烯-1-基)硼酸频哪醇酯; E-2-(3,3-Dimethylbutenyl)boronic acid pinacol ester; trans-2-(3,3-Dimethylbut-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; trans-(3,3-Dimethylbuten-1-yl)boronic acid pinacol ester

登记号

• MDL号: MFCD08276881
• PubChem SID: 24884901; 162235618
• PubChem CID: 11769738

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.3305
• LogD (pH = 7.4): 4.3305
• Log P: 4.3305
• 摩尔折射率: 59.0193 cm^3
• 极化性: 25.245113 Å^3
• 极化表面积: 18.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 38-43 °C
• 闪点: 181.4 °F; 83 °C

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: 97%
• Empirical Formula (Hill Notation): C12H23BO2

详细说明

Sigma Aldrich - 667277

包装
1, 5 g in glass bottle