ethyl 5-acetyl-3-methyl-1,2-oxazole-4-carboxylate

• ChemBase编号: 86598
• 分子式: C9H11NO4
• 平均质量: 197.18794
• 单一同位素质量: 197.06880784
• SMILES: o1c(c(c(n1)C)C(=O)OCC)C(=O)C
• Canonical SMILES: CCOC(=O)c1c(C)noc1C(=O)C
• InChI: InChI=1S/C9H11NO4/c1-4-13-9(12)7-5(2)10-14-8(7)6(3)11/h4H2,1-3H3
• InChIKey: MPDKUFZYJWTWJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-acetyl-3-methyl-1,2-oxazole-4-carboxylate
• IUPAC传统名: ethyl 5-acetyl-3-methyl-1,2-oxazole-4-carboxylate
• 别名: Ethyl 5-acetyl-3-methyl-1,2-oxazole-4-carboxylate; 5-Acetyl-4-(ethoxycarbonyl)-3-methylisoxazole; 5-Acetyl-4-(ethoxycarbonyl)-3-methyl-1,2-oxazole; Ethyl 5-acetyl-3-methylisoxazole-4-carboxylate

登记号

• CAS号: 129663-13-4
• MDL号: MFCD00085047
• PubChem SID: 162073714
• PubChem CID: 3596327

理论计算性质

• Acid pKa: 12.708181
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3070948
• LogD (pH = 7.4): 0.30709282
• Log P: 0.30709493
• 摩尔折射率: 49.1457 cm^3
• 极化性: 18.221796 Å^3
• 极化表面积: 69.4 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

• 沸点: 95°C/0.5mm

安全信息

• 保存注意事项: Harmful/Irritant/Light Sensitive