1,4-diethyl 2-methyl-3-oxobutanedioate

• ChemBase编号: 88407
• 分子式: C9H14O5
• 平均质量: 202.20446
• 单一同位素质量: 202.08412355
• SMILES: O(C(=O)C(=O)C(C(=O)OCC)C)CC
• Canonical SMILES: CCOC(=O)C(=O)C(C(=O)OCC)C
• InChI: InChI=1S/C9H14O5/c1-4-13-8(11)6(3)7(10)9(12)14-5-2/h6H,4-5H2,1-3H3
• InChIKey: OQOCQBJWOCRPQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-diethyl 2-methyl-3-oxobutanedioate
• IUPAC传统名: diethyl oxalpropionate
• 别名: 草酰丙酸二乙酯; Diethyl 2-methyl-3-oxobutane-1,4-dioate; Diethyl oxalpropionate; Diethyl 2-methyl-3-oxosuccinate; Diethyl 2-methyl-3-oxosuccinate; Methyloxo-butanedioic acid diethyl ester; NSC 33946; Diethyl oxalpropionate

登记号

• CAS号: 759-65-9
• EC号: 212-071-7
• MDL号: MFCD00009163
• Beilstein号: 1783697
• PubChem SID: 24886863; 162075365; 24848348
• PubChem CID: 97750

理论计算性质

• Acid pKa: 8.635299
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7395107
• LogD (pH = 7.4): 1.7154714
• Log P: 1.7398261
• 摩尔折射率: 47.9437 cm^3
• 极化性: 19.037762 Å^3
• 极化表面积: 69.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 138 °C/23 mmHg(lit.); 138°C°C/23mm
• 闪点: 206.6 °F; 97 °C
• 密度: 1.073; 1.073 g/mL at 25 °C(lit.)
• 折射率: 1.4320; n20/D 1.432(lit.); n20/D 1.433

安全信息

• 保存注意事项: Irritant
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves

产品相关信息

• 纯度: ≥95%; ≥95.0% (GC)
• 级别: purum
• 线性分子式: C2H5OCOCH(CH3)COCOOC2H5

详细说明

Sigma Aldrich - 137766

包装
25, 100 g in glass bottle
Application
Reactant involved in:
• Synthesis of anticancer and antiviral agents1
• Oxidation by organohypervalent iodine reagent2
• Synthesis of monomers for preparation of functional polyesters3
• Synthesis of calpain inhibitors4
• Preparation of human A2A receptor antagonists5
• Structural studies of dihydropteroate synthase inhibitors6

Sigma Aldrich - 75680

Application
Reactant involved in:
• Synthesis of anticancer and antiviral agents1
• Oxidation by organohypervalent iodine reagent2
• Synthesis of monomers for preparation of functional polyesters3
• Synthesis of calpain inhibitors4
• Preparation of human A2A receptor antagonists5
• Structural studies of dihydropteroate synthase inhibitors6