2-oxo(1,2-13C2)acetic acid hydrate

• ChemBase编号: 169772
• 分子式: C2H4O4
• 平均质量: 94.03606968
• 单一同位素质量: 94.01766828
• SMILES: [13CH](=O)[13C](=O)O.O
• Canonical SMILES: O=[13CH][13C](=O)O.O
• InChI: InChI=1S/C2H2O3.H2O/c3-1-2(4)5;/h1H,(H,4,5);1H2/i1+1,2+1
• InChIKey: MOOYVEVEDVVKGD-AWQJXPNKSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo(1,2-^1^3C₂)acetic acid hydrate
• IUPAC传统名: oxo(^1^3C₂)acetic acid hydrate
• 别名: 2-Oxoacetic Acid-13C2 Monohydrate; Glyoxalic Acid-13C2 Monohydrate; Formylformic Acid-13C2 Monohydrate; NSC 27785-13C2; Oxalaldehydic Acid-13C2 Monohydrate; Oxoacetic Acid-13C2 Monohydrate; Oxoethanoic Acid-13C2 Monohydrate; α-Ketoacetic Acid-13C2 Monohydrate; Glyoxylic Acid-13C2 Monohydrate

登记号

• PubChem SID: 162263904
• PubChem CID: 71317157

理论计算性质

• Acid pKa: 2.6053126
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.9385595
• LogD (pH = 7.4): -3.6401994
• Log P: -0.13367504
• 摩尔折射率: 13.5 cm^3
• 极化性: 5.255616 Å^3
• 极化表面积: 54.37 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO
• 外观: Clear Colorless Oil

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - G755002

Labelled Glyoxylic Acid (G755000). Occurs in unripe fruit and in young green leaves; has also been found in very young sugar beets.

参考文献

• Lelieveld, J., et al.: Nature, 452, 737 (2008)
• da Silva, G., et al.: Environ. Sci. Technol., 44, 250 (2008)