3-oxopentanoic acid

• ChemBase编号: 125404
• 分子式: C5H8O3
• 平均质量: 116.11522
• 单一同位素质量: 116.04734412
• SMILES: O=C(CC)CC(=O)O
• Canonical SMILES: CCC(=O)CC(=O)O
• InChI: InChI=1S/C5H8O3/c1-2-4(6)3-5(7)8/h2-3H2,1H3,(H,7,8)
• InChIKey: FHSUFDYFOHSYHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-oxopentanoic acid
• IUPAC传统名: 3-oxopentanoic acid
• 别名: beta-Ketopentanoate; 3-Oxopentanoate; 3-Oxovaleric acid; 3-Ketovaleric acid; 3-Oxopentanoic acid; 3-Ketopentanoic Acid; 3-Oxo-n-valeric Acid; 3-Oxo-pentanoic Acid; Propionylacetic Acid; β-Ketopentanoic Acid

登记号

• CAS号: 10191-25-0
• PubChem SID: 162219754
• PubChem CID: 439684
• CHEBI ID: 27401
• Chemspider ID: 388751
• KEGG ID: C02233
• 维基百科标题: 3-Oxopentanoic_acid

理论计算性质

• Acid pKa: 4.2192984
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.60139436
• LogD (pH = 7.4): -2.321189
• Log P: 0.6990441
• 摩尔折射率: 27.1658 cm^3
• 极化性: 10.62324 Å^3
• 极化表面积: 54.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - O870065

Urinary metabolite of isoleucine found in patients with methylmalonic and proprionic acidemia.

参考文献

• Kuhara, T. et al.: Biomed, Mass Spec., 10, 629 (1983)
• Duran, M. et al.: J. Inher. Metab. Dis., 1, 105 (1983)