ethyl 5-hydroxy-2,2-dimethyl-3-oxopentanoate

• ChemBase编号: 309123
• 分子式: C9H16O4
• 平均质量: 188.22094
• 单一同位素质量: 188.10485899
• SMILES: C(C(=O)OCC)(C(=O)CCO)(C)C
• Canonical SMILES: OCCC(=O)C(C(=O)OCC)(C)C
• InChI: InChI=1S/C9H16O4/c1-4-13-8(12)9(2,3)7(11)5-6-10/h10H,4-6H2,1-3H3
• InChIKey: GVXALQXDPGTDNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-hydroxy-2,2-dimethyl-3-oxopentanoate
• IUPAC传统名: ethyl 5-hydroxy-2,2-dimethyl-3-oxopentanoate
• 别名: ethyl 5-hydroxy-2,2-dimethyl-3-oxopentanoate

登记号

• CAS号: 84752-35-2
• MDL号: MFCD14702878

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0199755
• LogD (pH = 7.4): 1.0199755
• Log P: 1.0199755
• 摩尔折射率: 47.5337 cm^3
• 极化性: 18.825417 Å^3
• 极化表面积: 63.6 Å^2