1-(3-ethyl-5-methylpyrazin-2-yl)ethyl acetate

• ChemBase编号: 159003
• 分子式: C11H16N2O2
• 平均质量: 208.25694
• 单一同位素质量: 208.12117776
• SMILES: c1c(nc(c(n1)C(C)OC(=O)C)CC)C
• Canonical SMILES: CCc1nc(C)cnc1C(OC(=O)C)C
• InChI: InChI=1S/C11H16N2O2/c1-5-10-11(8(3)15-9(4)14)12-6-7(2)13-10/h6,8H,5H2,1-4H3
• InChIKey: WZCFNNCLFJHBNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-ethyl-5-methylpyrazin-2-yl)ethyl acetate
• IUPAC传统名: 1-(3-ethyl-5-methylpyrazin-2-yl)ethyl acetate
• 别名: 3-Ethyl-α,5-dimethyl-2-pyrazinemethanol 2-Acetate; 2-(1-Acetoxyethyl)-3-ethyl-5-methylpyrazine

登记号

• CAS号: 1076198-72-5
• PubChem SID: 162253138
• PubChem CID: 46779918

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8251378
• LogD (pH = 7.4): 0.8251883
• Log P: 0.82518893
• 摩尔折射率: 55.4932 cm^3
• 极化性: 22.044413 Å^3
• 极化表面积: 52.08 Å^2
• 可自由旋转的化学键: 4
• 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: Brown Oil

产品相关信息

• 纯度: 98%