2-ethenyl-3-ethyl-5-methylpyrazine

• ChemBase编号: 168294
• 分子式: C9H12N2
• 平均质量: 148.20498
• 单一同位素质量: 148.10004839
• SMILES: c1c(nc(c(n1)C=C)CC)C
• Canonical SMILES: CCc1nc(C)cnc1C=C
• InChI: InChI=1S/C9H12N2/c1-4-8-9(5-2)11-7(3)6-10-8/h4,6H,1,5H2,2-3H3
• InChIKey: YSQNQOKRWIKETP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethenyl-3-ethyl-5-methylpyrazine
• IUPAC传统名: 2-ethenyl-3-ethyl-5-methylpyrazine
• 别名: 3-Ethyl-5-methyl-2-ethenylpyrazine; 2-Ethenyl-3-ethyl-5-methyl-pyrazine; 2-Ethenyl-3-ethyl-5-methylpyrazine

登记号

• CAS号: 181589-32-2
• PubChem SID: 162262426
• PubChem CID: 6431144

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4714261
• LogD (pH = 7.4): 1.4715389
• Log P: 1.4715403
• 摩尔折射率: 44.7933 cm^3
• 极化性: 17.433311 Å^3
• 极化表面积: 25.78 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

• 溶解度: Chloroform; Ethyl Acetate; Methanol
• 外观: Light Yellow Oil

详细说明

Toronto Research Chemicals - E890410

An earthy smelling compound detected in Coffee.

参考文献

• Czerny, M., et al.: J. Agric. Food Chem., 44, 3268 (1996)