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

• ChemBase编号: 87551
• 分子式: C12H23BO2
• 平均质量: 210.12082
• 单一同位素质量: 210.17911038
• SMILES: O1B(OC(C1(C)C)(C)C)CCC=C(C)C
• Canonical SMILES: CC(=CCCB1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C12H23BO2/c1-10(2)8-7-9-13-14-11(3,4)12(5,6)15-13/h8H,7,9H2,1-6H3
• InChIKey: WHSCXARPDWZZRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,5,5-tetramethyl-2-(4-methylpent-3-en-1-yl)-1,3,2-dioxaborolane
• IUPAC传统名: 4,4,5,5-tetramethyl-2-(4-methylpent-3-en-1-yl)-1,3,2-dioxaborolane
• 别名: 2-(4-甲基-3-戊烯基-4,4,5,5-四甲基-1,3,2-二氧杂硼烷; 2-甲基戊-2-烯-5-硼酸频哪醇酯; 4,4,5,5-四甲基-2-(4-甲基-3-戊烯基)-1,3,2-二氧杂硼烷; 4-甲基-3-戊烯基硼酸频哪醇酯; 2-Methylpent-2-ene-5-boronic acid, pinacol ester; 2-(4-Methyl-3-pentenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 2-Methylpent-2-ene-5-boronic acid pinacol ester; 4,4,5,5-Tetramethyl-2-(4-methyl-3-pentenyl)-1,3,2-dioxaborolane; 4-Methyl-3-pentenylboronic acid pinacol ester

登记号

• MDL号: MFCD08741439
• PubChem SID: 162074591
• PubChem CID: 17999380

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.721
• LogD (pH = 7.4): 3.721
• Log P: 3.721
• 摩尔折射率: 59.8207 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: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 219-223 °C/760 mmHg
• 闪点: 185 °F; 85 °C
• 密度: 0.881 g/mL at 25 °C
• 折射率: n20/D 1.441

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

产品相关信息

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

详细说明

Sigma Aldrich - 695866

包装
1, 5 g in glass bottle