[2-(acetyloxy)(2H4)ethoxy]methyl acetate

• ChemBase编号: 175951
• 分子式: C7H12O5
• 平均质量: 176.16718
• 单一同位素质量: 176.06847348
• SMILES: C(COCOC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OCOCCOC(=O)C
• InChI: InChI=1S/C7H12O5/c1-6(8)11-4-3-10-5-12-7(2)9/h3-5H2,1-2H3
• InChIKey: XFEQOLXBMLXKDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(acetyloxy)(^2H₄)ethoxy]methyl acetate
• IUPAC传统名: [2-(acetyloxy)(^2H₄)ethoxy]methyl acetate
• 别名: 2-Oxa-1,4-butanediol diacetate-3,3,4,4-d4

登记号

• PubChem SID: 164231861
• PubChem CID: 45040162

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.26330283
• LogD (pH = 7.4): -0.26330283
• Log P: -0.26330283
• 摩尔折射率: 38.7096 cm^3
• 极化性: 16.008715 Å^3
• 极化表面积: 61.83 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: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• 外观: Colourless Liquid

安全信息

• 保存注意事项: Below 4°C

详细说明

Toronto Research Chemicals - O752252

Labelled 2-Oxa-1,4-butanediol diacetate is an key side chain intermediate for synthesizing labelled Acyclovir (A192402).