ethyl 2-methyl-3-oxobutanoate

• ChemBase编号: 70757
• 分子式: C7H12O3
• 平均质量: 144.16838
• 单一同位素质量: 144.07864424
• SMILES: C(=O)(C(C(=O)C)C)OCC
• Canonical SMILES: CCOC(=O)C(C(=O)C)C
• InChI: InChI=1S/C7H12O3/c1-4-10-7(9)5(2)6(3)8/h5H,4H2,1-3H3
• InChIKey: FNENWZWNOPCZGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-methyl-3-oxobutanoate
• IUPAC传统名: ethyl 2-methyl-3-oxobutanoate
• 别名: 2-甲基乙酰乙酸乙酯; Ethyl 2-methyl-3-oxobutanoate; Ethyl 2-methylacetoacetate; 2-Methylacetoacetic acid ethyl ester; 2-Methyl-3-oxo-butanoic Acid Ethyl Ester; α-Methyl-acetoacetic Acid Ethyl Ester; 2-Methyl-3-oxobutanoic Acid Ethyl Ester; Ethyl (+/-)-2-Methylacetoacetate; Ethyl 2-Acetylpropanoate; NSC 1102; Ethyl 2-Methylacetoacetate; Ethyl2-Methylacetoacetate

登记号

• CAS号: 609-14-3
• EC号: 210-179-9
• MDL号: MFCD00009164
• Beilstein号: 1071742
• PubChem SID: 24894520; 162036470
• PubChem CID: 701

理论计算性质

• Acid pKa: 10.507431
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.0441923
• LogD (pH = 7.4): 1.0438622
• Log P: 1.0441965
• 摩尔折射率: 36.6311 cm^3
• 极化性: 14.501429 Å^3
• 极化表面积: 43.37 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; Methanol
• 外观: Colorless Oil
• 熔点: -45°C
• 沸点: 185°C; 187 °C(lit.)
• 闪点: 145.4 °F; 62°C(143°F); 63 °C
• 密度: 1.019; 1.019 g/mL at 25 °C(lit.)
• 折射率: 1.4180; n20/D 1.418(lit.)

安全信息

• 保存条件: -20°C Freezer
• 保存注意事项: IRRITANT
• 德国WGK号: 3
• TSCA收录: false; 是
• GHS危险声明: H227
• 个人保护装置: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

产品相关信息

• 纯度: 90%; 95%; 95+%; 97%
• 线性分子式: CH3COCH(CH3)CO2C2H5

详细说明

Sigma Aldrich - E35400

包装
25, 100 g in glass bottle