but-2-yne

• ChemBase编号: 127086
• 分子式: C4H6
• 平均质量: 54.09044
• 单一同位素质量: 54.04695019
• SMILES: C(#CC)C
• Canonical SMILES: CC#CC
• InChI: InChI=1S/C4H6/c1-3-4-2/h1-2H3
• InChIKey: XNMQEEKYCVKGBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: but-2-yne
• IUPAC传统名: 2-butyne
• 别名: 二甲基乙炔; 巴豆炔; 2-丁炔; Dimethylacetylene; Crotonylene; Dimethylacetylene; 2-Butyne

登记号

• CAS号: 503-17-3
• EC号: 207-962-2
• MDL号: MFCD00009275
• Beilstein号: 1361340
• PubChem SID: 24855377; 24851512; 162221409
• PubChem CID: 10419
• CHEMBL: 119108
• Chemspider ID: 9990
• 维基百科标题: Dimethylacetylene

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 1.8267072
• LogD (pH = 7.4): 1.8267072
• Log P: 1.8267072
• 摩尔折射率: 19.5676 cm^3
• 极化性: 7.0238085 Å^3
• 极化表面积: 0.0 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: -32 °C(lit.); -32°C; -32°C
• 沸点: 24-27°C; 27 °C(lit.); 27°C
• 闪点: -13 °F; -25 °C; -49°C(-56°F)
• 密度: 0.690; 0.691 g/mL; 0.691 g/mL at 25 °C(lit.)
• 折射率: 1.3920; n20/D 1.393; n20/D 1.393(lit.)
• 蒸汽压: 11.47 psi ( 20 °C)

安全信息

• 欧盟危险性物质标志: 高度易燃性(Highly flammable) (F+); 刺激性(Irritant) (Xi)
• 联合国危险货物编号: 1144; UN3295
• 德国WGK号: 3
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 1; I
• 危险公开号: 12-36/37/38
• 安全公开号: 16-26-36; 3-9-16-26-29-33-37
• TSCA收录: 是
• GHS危险品标识: GHS02; GHS07
• GHS警示词: Danger
• GHS危险声明: H224-H315-H319-H335
• GHS警示性声明: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P210-P261-P305 + P351 + P338
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1144 3/PG 1
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98.5% (GC); 98%; 99%
• 级别: purum
• 线性分子式: CH3C≡CCH3

详细说明

Sigma Aldrich - 254339

包装
5, 25 g in ampule

参考文献

• Reacts with chlorine to give 3,4-dichloro,1,2,3,4-tetramethylcyclobutene, a precursor of various cyclobutadienyl complexes: Org. Synth. Coll., 5, 370 (1973).
• With AlCl₃, dimerizes to give the complex of the otherwise unstable tetramethylcyclobutadiene, cycloaddition of which with dimethyl acetylenedicarboxylate gives a Dewar benzene: Synthesis, 139 (1971):
  
• With a catalytic amount of AlCl₃, hexamethyl Dewar benzene can be produced directly, with the 2-butyne also acting as the dienophile component: Org. Synth. Coll., 7, 256 (1990).
• For use in formation of a Zr metallocycle as an intermediate in the formation of phospholes and analogous heterocycles, see Bis(cyclopentadienyl)zirconium dichloride, 12548.