4,4,5,5-tetramethyl-2-(oct-1-en-1-yl)-1,3,2-dioxaborolane

• ChemBase编号: 75182
• 分子式: C14H27BO2
• 平均质量: 238.17398
• 单一同位素质量: 238.2104105
• SMILES: B1(OC(C)(C)C(O1)(C)C)/C=C/CCCCCC
• Canonical SMILES: CCCCCC/C=C/B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H27BO2/c1-6-7-8-9-10-11-12-15-16-13(2,3)14(4,5)17-15/h11-12H,6-10H2,1-5H3
• InChIKey: KQTOSGTXAFJZSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,5,5-tetramethyl-2-(oct-1-en-1-yl)-1,3,2-dioxaborolane; 4,4,5,5-tetramethyl-2-[(1E)-oct-1-en-1-yl]-1,3,2-dioxaborolane
• IUPAC传统名: 4,4,5,5-tetramethyl-2-(oct-1-en-1-yl)-1,3,2-dioxaborolane; 4,4,5,5-tetramethyl-2-[(1E)-oct-1-en-1-yl]-1,3,2-dioxaborolane
• 别名: (E)-1-辛烯基硼酸频哪醇酯; E-2-(1-辛烯基)-4,4,5,5-四甲基-[1,3,2]-二氧杂硼烷; 反式-1-辛烯基硼酸频哪醇酯; 反式-1-辛烯-1-基硼酸频哪醇酯; 反-1-辛基硼酸频哪醇酯; trans-4,4,5,5-Tetramethyl-2-(oct-1-en-1-yl)-1,3,2-dioxaborolane; trans-1-(Oct-1-en-1-yl)boronic acid, pinacol ester; (E)-1-Octenylboronic acid pinacol ester; trans-1-Octenylboronic acid pinacol ester; E-2-(1-Octenyl)-4,4,5,5-tetramethyl-[1,3,2]-dioxaborolane; trans-1-Octen-1-ylboronic acid pinacol ester; (E)-2-(1-Octenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; trans-1-Octenylboronic acid pinacol ester; TRANS-4,4,5,5-TETRAMETHYL-2-OCT-1-ENYL-1,3,2-DIOXABOROLANE

登记号

• CAS号: 170942-79-7; 83947-55-1
• MDL号: MFCD03453667
• Beilstein号: 7291389
• PubChem SID: 24884180; 162040100
• PubChem CID: 5706555

理论计算性质

• 极化表面积: 18.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.152
• LogD (pH = 7.4): 5.152
• Log P: 5.152
• 摩尔折射率: 68.3996 cm^3
• 极化性: 28.936445 Å^3

分子性质

理化性质

• 沸点: 86-90 °C/0.4-0.5 mmHg
• 闪点: >110 °C; >230 °F
• 密度: 0.881 g/mL at 25 °C
• 折射率: 1.4460; n20/D 1.446

安全信息

• 保存注意事项: Irritant
• 德国WGK号: 3
• TSCA收录: 否
• 个人保护装置: Eyeshields, Gloves

产品相关信息

• 纯度: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C14H27BO2

详细说明

Sigma Aldrich - 663050

包装
1, 10 g in glass bottle