4,4-dimethylpent-2-yne

• ChemBase编号: 302181
• 分子式: C7H12
• 平均质量: 96.17018
• 单一同位素质量: 96.09390038
• SMILES: CC#CC(C)(C)C
• Canonical SMILES: CC#CC(C)(C)C
• InChI: InChI=1S/C7H12/c1-5-6-7(2,3)4/h1-4H3
• InChIKey: FOALCTWKQSWRST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4-dimethylpent-2-yne
• IUPAC传统名: 4,4-dimethylpent-2-yne
• 别名: 4,4-二甲基-2-戊炔; tert-Butyl methyl acetylene; 4,4-Dimethyl-2-pentyne

登记号

• CAS号: 999-78-0
• MDL号: MFCD00041613
• Beilstein号: 1733540

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 2.8583422
• LogD (pH = 7.4): 2.8583422
• Log P: 2.8583422
• 摩尔折射率: 33.1923 cm^3
• 极化性: 12.564783 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 82°C
• 闪点: -10°C(14°F)
• 密度: 0.718
• 折射率: 1.4085

安全信息

• 欧盟危险性物质标志: 易燃性(Flammable) (F); X
• 联合国危险货物编号: UN3295
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): II
• 危险公开号: 11-65
• 安全公开号: 9-16-33-62
• TSCA收录: 否
• GHS危险品标识: GHS02; GHS08
• GHS危险声明: H225-H304
• GHS警示性声明: P210-P243-P301+P330+P331-P315-P403

产品相关信息

• 纯度: 97+%

参考文献

• Pd-catalyzed coupling of acetylenes with iodoaromatic compounds with in situ cyclization has been employed as a route to various heterocycles. Several examples were reported with this alkyne in which a substituted oxygen heterocycle was obtained with good regioselectivity from o-iodo phenols, o-iodo benzyl alcohols or o-iodobenzoic acid derivatives: J. Org. Chem., 60, 3270 (1995):
  
• For similar reactions, see 2-Iodoaniline, A13059, 2-Iodobenzoic acid, A10563 and 2-Iodophenol, A13599.