sodium 3-methyl-2-oxo(3-2H)butanoate

• ChemBase编号: 172077
• 分子式: C5H7NaO3
• 平均质量: 138.09705
• 单一同位素质量: 138.02928837
• SMILES: C(C(=O)C(=O)[O-])(C)C.[Na+]
• Canonical SMILES: CC(C(=O)C(=O)[O-])C.[Na+]
• InChI: InChI=1S/C5H8O3.Na/c1-3(2)4(6)5(7)8;/h3H,1-2H3,(H,7,8);/q;+1/p-1
• InChIKey: WIQBZDCJCRFGKA-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: sodium 3-methyl-2-oxo(3-^2H)butanoate
• IUPAC传统名: sodium 3-methyl-2-oxo(3-^2H)butanoate
• 别名: 3-Methyl-2-oxobutanoic Acid-3-d Sodium Salt; Sodium 3-Methyl-2-oxobutanoate-3-d; Sodium 3-Methyl-2-oxobutyrate-3-d; Sodium Dimethylpyruvate-3-d; Sodium α-Ketoisovalerate-3-d; Sodium α-Oxoisovalerate-3-d; α-Keto Isovaleric Acid-3-d Sodium Salt

登记号

• CAS号: 360769-16-0
• PubChem SID: 164227987
• PubChem CID: 46782016

理论计算性质

• Acid pKa: 3.3715856
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8053445
• LogD (pH = 7.4): -2.1005332
• Log P: 1.309396
• 摩尔折射率: 38.0282 cm^3
• 极化性: 10.506555 Å^3
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - K193502

A labelled α-keto ester derivative.