pent-4-yn-1-ol

• ChemBase编号: 89887
• 分子式: C5H8O
• 平均质量: 84.11642
• 单一同位素质量: 84.05751488
• SMILES: OCCCC#C
• Canonical SMILES: OCCCC#C
• InChI: InChI=1S/C5H8O/c1-2-3-4-5-6/h1,6H,3-5H2
• InChIKey: CRWVOXFUXPYTRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: pent-4-yn-1-ol
• IUPAC传统名: pent-4-yn-1-ol
• 别名: 4-戊炔-1-醇; 4-PENTYN-1-OL; Pent-4-yn-1-ol; 4-Pentyn-1-ol

登记号

• CAS号: 5390-04-5
• EC号: 226-383-6
• MDL号: MFCD00002974
• Beilstein号: 1736712
• PubChem SID: 24887114; 162076742; 24858256
• PubChem CID: 79346

理论计算性质

• Acid pKa: 16.786217
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 0.44273585
• LogD (pH = 7.4): 0.44273585
• Log P: 0.44273585
• 摩尔折射率: 25.1975 cm^3
• 极化性: 9.459557 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 153-155°C; 154-155 °C(lit.); 154-155°C; 60°C
• 闪点: 143.6 °F; 62 °C; 62°C(143°F)
• 密度: 0.904 g/mL at 25 °C(lit.); 0.907; 0.913 g/ml
• 折射率: 1.4450; n20/D 1.445; n20/D 1.445(lit.)

安全信息

• 保存注意事项: Irritant
• 欧盟危险性物质标志: 易燃性(Flammable) (F); 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 23-26-37; 26-36
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335; H315-H319-H335-H227
• GHS警示性声明: P260-P280G-P305+P351+P338; P261-P305 + P351 + P338
• 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: ≥97.0% (GC); 97%; 98%
• 级别: purum
• 线性分子式: HC≡CCH2CH2CH2OH

详细说明

MP Biomedicals - 05226068

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 302481

包装
5, 25 g in glass bottle

Sigma Aldrich - 77053

Other Notes
结构单元：二价阴离子的选择性 C-烷基化1,2；氧化反应（生成醛）和格氏反应3,4

参考文献

• Readily forms a dilithio-derivative, allowing regioselective C-alkylation in the 5-position without the need for protection of the alcohol function. Thus, alkylation with the THP ether of 5-bromopentanol gives a 10-carbon chain as part of the synthesis of a macrolide pheromone, and in other natural product syntheses: J. Org. Chem., 58, 7535 (1993), and references therein.