sodium 3-methyl-2-oxobutanoate

• ChemBase编号: 111963
• 分子式: C5H7NaO3
• 平均质量: 138.09705
• 单一同位素质量: 138.02928837
• SMILES: [Na+].CC(C)C(=O)C(=O)[O-]
• 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-oxobutanoate
• IUPAC传统名: potassium 3-methyl-2-oxobutanoate; sodium α-oxoisovalerate
• 别名: 3-甲基-2-氧代丁酸钠; 3-甲基-2-氧代丁酸 钠盐; α-酮异戊酸 钠盐; 3-Methyl-2-oxobutanoic acid 钠盐; 3-甲基-2-氧丁酸 钠盐; 3-甲基-2-氧代丁酸钠; 酮缬氨酸 钠盐; 3-METHYL-2-OXOBUTANOIC ACID SODIUM SALT; Sodium 3-methyl-2-oxobutyrate; α-Ketoisovaleric acid sodium salt; 3-Methyl-2-oxobutanoic acid sodium salt; 3-Methyl-2-oxobutyric acid sodium salt; Ketovaline sodium salt; Sodium 3-methyl-2-oxobutyrate; 3-Methyl-2-oxobutanoic acid sodium salt; Sodium 3-Methyl-2-oxobutanoate; Sodium Dimethylpyruvate; Sodium α-Ketoisovalerate; Sodium α-Oxoisovalerate; α-Keto Isovaleric Acid Sodium Salt

登记号

• CAS号: 3715-29-5
• EC号: 223-062-2
• MDL号: MFCD00002581
• Beilstein号: 4334552
• PubChem SID: 24885721; 24851887; 162096885
• PubChem CID: 2724059

理论计算性质

• 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
• Acid pKa: 3.3715856
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8053445

分子性质

理化性质

• 溶解度: Water
• 外观: White Solid
• 熔点: 190-194°C; 220-230 °C (dec.)(lit.); 225°C

安全信息

• 保存条件: Refrigerator
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥97.0% (NT); 95%
• 级别: purum
• 线性分子式: (CH3)2CHCOCOONa

详细说明

MP Biomedicals - 05221981

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 198994

包装
25 g in poly bottle
5 g in glass bottle

Sigma Aldrich - W386901

包装
1 sample in glass bottle
10 g in poly bottle

Toronto Research Chemicals - K193500

An α-keto ester derivative.