sodium 3-(13C)methyl-2-oxo(1,2,3-13C3)butanoate

• ChemBase编号: 139550
• 分子式: C5H7NaO3
• 平均质量: 142.06766935
• 单一同位素质量: 142.04270772
• SMILES: C[13CH]([13CH3])[13C](=O)[13C](=O)[O-].[Na+]
• Canonical SMILES: [13CH3][13CH]([13C](=O)[13C](=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/i1+1,3+1,4+1,5+1
• InChIKey: WIQBZDCJCRFGKA-TUGXDYHQSA-M

名称和登记号

名称

• IUPAC标准名: sodium 3-(^1^3C)methyl-2-oxo(1,2,3-^1^3C₃)butanoate
• IUPAC传统名: sodium 3-(^1^3C)methyl-2-oxo(1,2,3-^1^3C₃)butanoate
• 别名: α-酮异戊酸钠-3-(甲基-d3),1,2,3,4-13C4,3-d1; 2-酮-3-(甲基-d3)-丁酸-1,2,3,4-13C4, 3-d1 钠盐; Sodium α-ketoisovalerate-3-(methyl-d3),1,2,3,4-13C4; 2-Keto-3-(methyl-d3)-butyric acid-1,2,3,4-13C4 sodium salt; Sodium α-ketoisovalerate-3-(methyl-d3),1,2,3,4-13C4,3-d; 2-Keto-3-(methyl-d3)-butyric acid-1,2,3,4-13C4, 3-d sodium salt

登记号

• MDL号: MFCD05664338; MFCD06411303
• PubChem SID: 162233798; 24881629; 24882891
• PubChem CID: 71310260

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

分子性质

理化性质

• 熔点: 227-230 °C (lit.)(lit.); 227-230 °C(lit.)
• 质量偏移: M+7; M+8

安全信息

• 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: 98% (CP)
• 同位素纯度: 98 atom % D; 99 atom % 13C
• Mol. Weight: mol wt 145.08 by atom % calculation; mol wt 146.09 by atom % calculation
• 线性分子式: 13CH313CD(CD3)13CO13CO2Na; 13CH313CH(CD3)13CO13CO2Na

详细说明

Sigma Aldrich - 637858

包装
250 mg in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Sigma Aldrich - 596418

包装
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.