2-(acetyloxy)-2-(oxiran-2-yl)ethyl acetate

• ChemBase编号: 175971
• 分子式: C8H12O5
• 平均质量: 188.17788
• 单一同位素质量: 188.06847348
• SMILES: O1CC1C(COC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OCC(C1CO1)OC(=O)C
• InChI: InChI=1S/C8H12O5/c1-5(9)11-4-8(7-3-12-7)13-6(2)10/h7-8H,3-4H2,1-2H3
• InChIKey: YUGYUZXUQORZAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(acetyloxy)-2-(oxiran-2-yl)ethyl acetate
• IUPAC传统名: 2-(acetyloxy)-2-(oxiran-2-yl)ethyl acetate
• 别名: 1-Oxiranyl-1,2-ethanediol Diacetate

登记号

• PubChem SID: 164231881
• PubChem CID: 71751360

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.42539456
• LogD (pH = 7.4): -0.42539456
• Log P: -0.42539456
• 摩尔折射率: 41.2715 cm^3
• 极化性: 17.123043 Å^3
• 极化表面积: 65.13 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: Dichloromethane; Ethyl Acetate; Methanol
• 外观: Colourless Oil

详细说明

Toronto Research Chemicals - O846930

Intermediate in the preparation of Butane-1,4-diol metabolites.