4,4,5,5-tetramethyl-2-[1-(tetramethyl-1,3,2-dioxaborolan-2-yl)hept-1-en-2-yl]-1,3,2-dioxaborolane

• ChemBase编号: 74832
• 分子式: C19H36B2O4
• 平均质量: 350.10874
• 单一同位素质量: 350.27997043
• SMILES: B1(/C=C(\B2OC(C(O2)(C)C)(C)C)/CCCCC)OC(C)(C)C(O1)(C)C
• Canonical SMILES: CCCCC/C(=C/B1OC(C(O1)(C)C)(C)C)/B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C19H36B2O4/c1-10-11-12-13-15(21-24-18(6,7)19(8,9)25-21)14-20-22-16(2,3)17(4,5)23-20/h14H,10-13H2,1-9H3
• InChIKey: KBMWLQPDFRGVTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,5,5-tetramethyl-2-[1-(tetramethyl-1,3,2-dioxaborolan-2-yl)hept-1-en-2-yl]-1,3,2-dioxaborolane; 4,4,5,5-tetramethyl-2-[(1E)-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)hept-1-en-1-yl]-1,3,2-dioxaborolane; 4,4,5,5-tetramethyl-2-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)hept-1-en-1-yl]-1,3,2-dioxaborolane
• IUPAC传统名: 4,4,5,5-tetramethyl-2-[1-(tetramethyl-1,3,2-dioxaborolan-2-yl)hept-1-en-2-yl]-1,3,2-dioxaborolane; 4,4,5,5-tetramethyl-2-[(1E)-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)hept-1-en-1-yl]-1,3,2-dioxaborolane; 4,4,5,5-tetramethyl-2-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)hept-1-en-1-yl]-1,3,2-dioxaborolane
• 别名: (E)-1-庚烯-1,2-二硼酸双(频那醇)酯; 1-[顺-1,2-双(4,4,5,5-四甲基-1,3,2-二氧杂环硼戊烷-2-基)]庚烯; 1-庚烯-1,2-二硼酸双(2,3-二甲基-2,3-丁二醇)酯; 1-cis-1,2-Bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptene; 1-cis-1,2-Bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptene; 2,2′-[(1Z)-1-Pentyl-1,2-ethenediyl]bis[4,4,5,5-tetramethyl-1,3,2-dioxaborolane]; 1-[cis-1,2-Bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)] heptene; (E)-1-Heptene-1,2-diboronic acid bis(pinacol) ester

登记号

• CAS号: 307531-74-4
• MDL号: MFCD02683463
• Beilstein号: 8859280
• PubChem SID: 162039750; 24877717
• PubChem CID: 5708398

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.8589
• LogD (pH = 7.4): 5.8589
• Log P: 5.8589
• 摩尔折射率: 93.3651 cm^3
• 极化性: 40.769005 Å^3
• 极化表面积: 36.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 沸点: 108°C/0.08mm; 330 °C(lit.)
• 闪点: >110°C(230°F); 110 °C; 230 °F
• 密度: 0.949; 0.949 g/mL at 25 °C(lit.)
• 折射率: 1.4560; n20/D 1.457(lit.)

安全信息

• 德国WGK号: 3
• TSCA收录: 否
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 95%; 98%
• Empirical Formula (Hill Notation): C19H36B2O4