1,3-diethyl (1,2,3-13C3)propanedioate

• ChemBase编号: 145914
• 分子式: C7H12O4
• 平均质量: 163.14574451
• 单一同位素质量: 163.08362338
• SMILES: CCO[13C](=O)[13CH2][13C](=O)OCC
• Canonical SMILES: CCO[13C](=O)[13CH2][13C](=O)OCC
• InChI: InChI=1S/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H3/i5+1,6+1,7+1
• InChIKey: IYXGSMUGOJNHAZ-SVFBATFISA-N

名称和登记号

名称

• IUPAC标准名: 1,3-diethyl (1,2,3-^1^3C₃)propanedioate
• IUPAC传统名: 1,3-diethyl (1,2,3-^1^3C₃)propanedioate
• 别名: 丙二酸二乙酯-1,2,3-13C3; Diethyl malonate-1,2,3-13C3; Propanedioic Acid 1,3-Diethyl Ester-13C3; Malonic Acid Diethyl Ester-13C3; Propanedioic Acid Diethyl Ester-13C3; Carbethoxyacetic Ester-13C3; Dicarbethoxymethane-13C3; Diethyl Propane-1,3-dioate-13C3; Diethyl Propanedioate-13C3; Ethyl Malonate-13C3; Malonate Diethyl Ester-13C3; Methanedicarboxylic Acid Diethyl Ester-13C3; NSC 136903-13C3; NSC 8864-13C3; Diethyl Malonate-13C3

登记号

• CAS号: 53051-81-3
• MDL号: MFCD00083938
• PubChem SID: 162240114; 24872424
• PubChem CID: 16213411

理论计算性质

• Acid pKa: 12.359425
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.67428666
• LogD (pH = 7.4): 0.674282
• Log P: 0.6742868
• 摩尔折射率: 38.0232 cm^3
• 极化性: 15.247779 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate
• 外观: Clear Colorless Oil
• 熔点: -51--50 °C(lit.)
• 沸点: 199 °C(lit.)
• 闪点: 194 °F; 90 °C
• 密度: 1.074 g/mL at 25 °C
• 折射率: n20/D 1.414(lit.)
• 质量偏移: M+3

安全信息

• 保存条件: Refrigerator
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36
• 安全公开号: 26

产品相关信息

• 同位素纯度: 99 atom % 13C
• Mol. Weight: mol wt 163.13 by atom % calculation
• 线性分子式: 13CH2(13CO2C2H5)2

详细说明

Sigma Aldrich - 488771

包装
250 mg in ampule
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.

Toronto Research Chemicals - D444422

A labelled diethyl ester of malonic acid which occurs naturally in grapes and strawberries. It is used in the preparation of barbiturates, artificial flavourings, vitamin B1, and vitamin B6 as well as in perfumes.

参考文献

• Svhreier, P. et al.: J. Agric. Food. Chem., 27, 365 (1979)
• Opdyke, D.L.J.: Food Cosm. Toxicol., 14, 745 (1979)