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

• ChemBase编号: 37954
• 分子式: C9H13NO3
• 平均质量: 183.20442
• 单一同位素质量: 183.08954328
• SMILES: c1(c(onc1CC)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(CC)noc1C
• InChI: InChI=1S/C9H13NO3/c1-4-7-8(6(3)13-10-7)9(11)12-5-2/h4-5H2,1-3H3
• InChIKey: JDWLDZUUTIPZHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
• IUPAC传统名: ethyl 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
• 别名: 3-乙基-5-甲基异唑-4-羧酸乙酯; 3-乙基-5-甲基-4-异唑甲酸乙酯; 3-乙基-5-甲基-4-异噁唑甲酸乙酯; Ethyl 3-ethyl-5-methylisoxazole-4-carboxylate; 3-Ethyl-5-methylisoxazole-4-carboxylic acid ethyl ester; Ethyl 3-ethyl-5-methylisoxazole-4-carboxylate

登记号

• CAS号: 53064-41-8
• EC号: 000-000-0
• MDL号: MFCD00014094
• Beilstein号: 1073370
• PubChem SID: 24883712; 161001261
• PubChem CID: 3745090

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7295388
• LogD (pH = 7.4): 1.7295434
• Log P: 1.7295434
• 摩尔折射率: 48.642 cm^3
• 极化性: 18.010706 Å^3
• 极化表面积: 52.33 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: 71-72 °C/0.5 mmHg(lit.); 71-72°C/0.5mm
• 闪点: 103 °C; 103°C(217°F); 217.4 °F
• 密度: 1.066 g/mL at 25 °C; 1.07
• 折射率: 1.4630; n20/D 1.4630

安全信息

• 保存注意事项: IRRITANT
• 德国WGK号: 3
• TSCA收录: false; 否
• 个人保护装置: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

产品相关信息

• 纯度: 97%; 98%
• Empirical Formula (Hill Notation): C9H13NO3

详细说明

Sigma Aldrich - 656283

包装
5 g in glass bottle

参考文献

• Annulation reagent for fusing a 6-membered ring onto a cyclic ketone: J. Am. Chem. Soc., 89, 5464 (1967). Compare, 4-Chloromethyl-3,5-dimethylisoxazole, L00515. For an example, see: Org. Synth. Coll., 6, 781 (1988).