ethyl 3-hydroxy-2-methylbutanoate

• ChemBase编号: 170778
• 分子式: C7H14O3
• 平均质量: 146.18426
• 单一同位素质量: 146.09429431
• SMILES: C(C(O)C)(C(=O)OCC)C
• Canonical SMILES: CCOC(=O)C(C(O)C)C
• InChI: InChI=1S/C7H14O3/c1-4-10-7(9)5(2)6(3)8/h5-6,8H,4H2,1-3H3
• InChIKey: BZFWGBFTIQSEBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-hydroxy-2-methylbutanoate
• IUPAC传统名: ethyl 3-hydroxy-2-methylbutanoate
• 别名: Ethyl 3-Hydroxy-2-methylbutyrate; 3-Hydroxy-2-methyl-butyric Acid Ethyl Ester; 3-Hydroxy-2-methylbutanoic Acid Ethyl Ester(Mixture of Diastereomers)

登记号

• CAS号: 27372-03-8
• PubChem SID: 164226688
• PubChem CID: 656467

理论计算性质

• Acid pKa: 15.027496
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.6586823
• LogD (pH = 7.4): 0.6586823
• Log P: 0.6586823
• 摩尔折射率: 37.5563 cm^3
• 极化性: 15.040717 Å^3
• 极化表面积: 46.53 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: Dichloromethane; Ethyl Acetate
• 外观: Light Yellow Oil