2-methylbut-3-yn-2-ol

• ChemBase编号: 68528
• 分子式: C5H8O
• 平均质量: 84.11642
• 单一同位素质量: 84.05751488
• SMILES: CC(C#C)(O)C
• Canonical SMILES: C#CC(O)(C)C
• InChI: InChI=1S/C5H8O/c1-4-5(2,3)6/h1,6H,2-3H3
• InChIKey: CEBKHWWANWSNTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methylbut-3-yn-2-ol
• IUPAC传统名: 2-methyl-3-butyn-2-ol
• 别名: 甲基丁炔醇; 2-甲基-3-丁炔-2-醇; 2-Methylbut-3-yn-2-ol; 2,2-Dimethylpropargyl alcohol; Dimethyl ethynyl carbinol; 2-Methyl-3-butyn-2-ol; ETHYNYLDIMETHYLCARBINOL; 2-Methyl-3-butyn-2-ol

登记号

• CAS号: 115-19-5
• EC号: 204-070-5
• MDL号: MFCD00004467
• Beilstein号: 635746
• 默克索引号: 146034
• PubChem SID: 162034259; 24847925
• PubChem CID: 8258

理论计算性质

• Acid pKa: 15.321555
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 0.40665767
• LogD (pH = 7.4): 0.40665767
• Log P: 0.40665767
• 摩尔折射率: 24.8985 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: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 2.6 °C(lit.); 2-3°C
• 沸点: 103-104°C; 104 °C(lit.)
• 闪点: 22 °C; 22°C(72°F); 71.6 °F
• 自燃点: 662 °F
• 密度: 0.863; 0.868 g/mL at 25 °C(lit.)
• 折射率: 1.4210; n20/D 1.42(lit.); n20/D 1.420
• 蒸汽压: 15 mmHg ( 20 °C)

安全信息

• 保存注意事项: IRRITANT
• RTECS编号: ES0810000
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 联合国危险货物编号: 1987; UN1987
• 德国WGK号: 1
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 2; II
• 危险公开号: 10-22-41
• 安全公开号: 23-26-36/39; 26-39
• TSCA收录: false; 是
• GHS危险品标识: GHS02; GHS05; GHS06; GHS07
• GHS警示词: Danger
• 爆炸极限: 16.6 %
• GHS危险声明: H225-H301-H318; H225-H302-H317-H318
• GHS警示性声明: P210-P280-P305 + P351 + P338; P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1987 3/PG 2

产品相关信息

• 纯度: ≥99.0% (GC); 95+%; 97%; 98%
• 级别: purum
• 线性分子式: HC≡CC(CH3)2OH

详细说明

MP Biomedicals - 05213868

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 129763

包装
1 L in glass bottle
5, 100 mL in glass bottle

参考文献

• Adduct of acetylene and acetone which acts as an acetylene equivalent in the Pd-catalyzed (Sonogashira) coupling reaction with aryl or heteroaryl halides, permitting a one-pot diarylation by different halides: Synthesis, 571 (1984):
  
• Alternatively, the protecting group can be removed from the intermediate by base to give monoarylacetylenes: J. Org. Chem., 48, 5135 (1983); 57, 6998 (1992). For an improved procedure, see: Synthesis, 589 (1996).