oct-2-yn-1-ol

• ChemBase编号: 139650
• 分子式: C8H14O
• 平均质量: 126.19616
• 单一同位素质量: 126.10446507
• SMILES: CCCCCC#CCO
• Canonical SMILES: CCCCCC#CCO
• InChI: InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h9H,2-5,8H2,1H3
• InChIKey: TTWYFVOMGMBZCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: oct-2-yn-1-ol
• IUPAC传统名: 2-octyn-1-ol
• 别名: 2-辛炔-1-醇; 2-Octyn-1-ol

登记号

• CAS号: 20739-58-6
• MDL号: MFCD00039542
• Beilstein号: 1744120
• PubChem SID: 162233898; 24882353
• PubChem CID: 140750

理论计算性质

• Acid pKa: 13.552815
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.3242106
• LogD (pH = 7.4): 2.3242104
• Log P: 2.3242106
• 摩尔折射率: 39.7463 cm^3
• 极化性: 14.989166 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 76-78 °C/2 mmHg(lit.); 76-78°C/2mm
• 闪点: 195.8 °F; 91 °C; 91°C(195°F)
• 密度: 0.880; 0.880 g/mL at 25 °C(lit.)
• 折射率: 1.4560; n20/D 1.455; n20/D 1.4560(lit.)

安全信息

• 德国WGK号: 3
• TSCA收录: 否
• GHS危险声明: H227
• GHS警示性声明: P210-P280-P370+P378A-P403+P235-P501A
• 个人保护装置: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

产品相关信息

• 纯度: ≥97.0% (GC); 97%; 98%
• 级别: purum
• 线性分子式: CH3(CH2)4C≡COH

详细说明

Sigma Aldrich - 630837

包装
5 g in glass bottle

参考文献

• Undergoes hydromagnesiation reaction with isobutylmagnesium bromide in the presence of titanocene dichloride. The resulting vinylmagnesio-derivatives react with aldehydes to give tertiary allylic alcohols: Org. Synth. Coll., 8, 507 (1993). For further information, see Bis(cyclopentadienyl)titanium dichloride, A11456.