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

• ChemBase编号: 140489
• 分子式: C11H21BO2
• 平均质量: 196.09424
• 单一同位素质量: 196.16346031
• SMILES: B1(OC(C(O1)(C)C)(C)C)/C=C/CCC
• Canonical SMILES: CCC/C=C/B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C11H21BO2/c1-6-7-8-9-12-13-10(2,3)11(4,5)14-12/h8-9H,6-7H2,1-5H3/b9-8+
• InChIKey: IMIHEZMTQOARIK-CMDGGOBGSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,5,5-tetramethyl-2-[(1E)-pent-1-en-1-yl]-1,3,2-dioxaborolane
• IUPAC传统名: 4,4,5,5-tetramethyl-2-[(1E)-pent-1-en-1-yl]-1,3,2-dioxaborolane
• 别名: E-2-(1-戊烯基)-4,4,5,5-四甲基-1,3,2-二氧杂环戊硼烷; 反式-1-戊烯基硼酸频哪醇酯; 反式-1-戊烯-1-基硼酸频哪醇酯; (E)-1-戊烯基硼酸频哪酯; E-2-(1-Pentenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; trans-1-Pentenylboronic acid pinacol ester; trans-1-Penten-1-ylboronic acid pinacol ester; (E)-1-PENTENYLBORONIC ACID PINACOL ESTER; (E)-2-(1-Pentenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 2-Hexyl-4,4,5,5-tetramethyl[1,3,2]dioxaborolane; (E)-1-Pentenylboronic acid pinacol ester

登记号

• CAS号: 161395-96-6
• MDL号: MFCD05663882
• PubChem SID: 24884719; 162234733
• PubChem CID: 15211560

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9631
• LogD (pH = 7.4): 3.9631
• Log P: 3.9631
• 摩尔折射率: 54.5966 cm^3
• 极化性: 23.399754 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: 110-111 °C/28 mmHg; 110-111°C/28mm
• 闪点: 179.6 °F; 82 °C; 82°C(180°F)
• 密度: 0.884; 0.884 g/mL at 25 °C
• 折射率: 1.441; n20/D 1.441

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-37
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335-H227
• GHS警示性声明: P210-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

产品相关信息

• 纯度: 97%; 98%
• Empirical Formula (Hill Notation): C11H21BO2

详细说明

Sigma Aldrich - 665169

包装
1, 5 g in glass bottle