ethyl 2,2-diethoxyacetate

• ChemBase编号: 74057
• 分子式: C8H16O4
• 平均质量: 176.21024
• 单一同位素质量: 176.10485899
• SMILES: O(C(C(=O)OCC)OCC)CC
• Canonical SMILES: CCOC(=O)C(OCC)OCC
• InChI: InChI=1S/C8H16O4/c1-4-10-7(9)8(11-5-2)12-6-3/h8H,4-6H2,1-3H3
• InChIKey: XCLBIKIQSCTANZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2,2-diethoxyacetate
• IUPAC传统名: ethyl 2,2-diethoxyacetate
• 别名: 乙醛酸乙酯二乙缩醛; 二乙氧基乙酸乙酯; Glyoxylic acid ethyl ester diethyl acetal; Ethyl diethoxyacetate; 2,2-Diethoxy-acetic Acid Ethyl Ester; Ethyl-2,2-diethoxyacetate; Ethyl diethoxyacetate; ethyl 2,2-diethoxyacetate; Diethoxyacetic acid ethyl ester; Ethyl glyoxylate diethyl acetal

登记号

• CAS号: 6065-82-3
• EC号: 227-999-8
• MDL号: MFCD00009231
• Beilstein号: 878579
• PubChem SID: 162038976; 24859010; 24847835
• PubChem CID: 80169

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1732374
• LogD (pH = 7.4): 1.1732374
• Log P: 1.1732374
• 摩尔折射率: 44.0616 cm^3
• 极化性: 17.6748 Å^3
• 极化表面积: 44.76 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

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol
• 外观: Colourless Liquid
• 沸点: 198-200°C; 199 °C(lit.); 199°C; 34-40°C/Oil Pump
• 闪点: 163.4 °F; 73 °C; 73°C; 85°C(185°F)
• 密度: 0.985; 0.985 g/mL at 25 °C(lit.); 0.988
• 折射率: 1.4100; n20/D 1.410; n20/D 1.410(lit.)
• 疏水性(logP): 1.158

安全信息

• 保存注意事项: Irritant
• 德国WGK号: 2
• TSCA收录: 是
• GHS危险声明: H227
• GHS警示性声明: P210-P280-P370+P378A-P403+P235-P501A
• 个人保护装置: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

产品相关信息

• 纯度: ≥95.0% (GC); 95%; 97%; 97+%
• 级别: purum
• 线性分子式: (C2H5O)2CHCOOC2H5

详细说明

MP Biomedicals - 05213343

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 128244

包装
5, 25, 100 g in glass bottle

Toronto Research Chemicals - E916200

By-product in the synthesis of Ethyl-2-(diethoxyphosphoryl)-2-hydroxyacetate.

参考文献

• Schmidt, U., et al.: Synthesis, 1138 (1994)
• Ethyl glyoxylate equivalent. Lithiation, e.g. with lithium diethylamide, provides a useful 2-carbon fragment: Tetrahedron Lett., 4551 (1975). Reaction with the bis-Grignard from 1,4-dibromobutane gives 1-(diethoxymethyl)cyclopentanol: Canad. J. Chem., 66, 168 (1988). See also Methyl dimethoxyacetate, A12171.