ethyl 3-(2-methylphenyl)-3-oxopropanoate

• ChemBase编号: 152844
• 分子式: C12H14O3
• 平均质量: 206.23776
• 单一同位素质量: 206.09429431
• SMILES: CCOC(=O)CC(=O)c1ccccc1C
• Canonical SMILES: CCOC(=O)CC(=O)c1ccccc1C
• InChI: InChI=1S/C12H14O3/c1-3-15-12(14)8-11(13)10-7-5-4-6-9(10)2/h4-7H,3,8H2,1-2H3
• InChIKey: UNULPFKXRJPSCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(2-methylphenyl)-3-oxopropanoate
• IUPAC传统名: ethyl 3-(2-methylphenyl)-3-oxopropanoate
• 别名: (2-甲基苯甲酰)乙酸乙酯; Ethyl 2-(2-methylbenzoyl)acetate; Ethyl 3-(2-methylphenyl)-3-oxopropanoate; Ethyl 3-oxo-3-(o-tolyl)propanoate; Ethyl o-methylbenzoylacetate; Ethyl o-toluoylacetate; Ethyl (2-methylbenzoyl)acetate

登记号

• CAS号: 51725-82-7
• MDL号: MFCD03424817
• PubChem SID: 24879799; 162246987
• PubChem CID: 2760276

理论计算性质

• Acid pKa: 11.02671
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4392438
• LogD (pH = 7.4): 2.4391427
• Log P: 2.4392452
• 摩尔折射率: 57.3638 cm^3
• 极化性: 22.118835 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 256-257 °C(lit.)
• 密度: 1.069 g/mL at 25 °C(lit.)
• 折射率: n20/D 1.5255(lit.)

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves

产品相关信息

• 纯度: 97%
• 线性分子式: CH3C6H4COCH2CO2CH2CH3

详细说明

Sigma Aldrich - 559148

包装
1, 5 g in glass bottle
Application
Reactant for:
• Preparation of highly substituted furans by tandem condensation-cyclization reactions using bismuth triflate catalyst1
• Co/Mn-mediated oxidative cross-coupling2
• Enantioselective ruthenium-catalyzed hydrogenation3
• Preparation of cambinol analogs for sirtuin inhibition with antitumor action4