ethyl 2-(acetyloxy)-2-[4-(acetyloxy)-3-(2H3)methoxyphenyl]acetate

• ChemBase编号: 166788
• 分子式: C15H18O7
• 平均质量: 310.29922
• 单一同位素质量: 310.10525292
• SMILES: c1c(c(cc(c1)C(C(=O)OCC)OC(=O)C)OC)OC(=O)C
• Canonical SMILES: CCOC(=O)C(c1ccc(c(c1)OC)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C15H18O7/c1-5-20-15(18)14(22-10(3)17)11-6-7-12(21-9(2)16)13(8-11)19-4/h6-8,14H,5H2,1-4H3
• InChIKey: MYSPBIJSPHHIPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(acetyloxy)-2-[4-(acetyloxy)-3-(^2H₃)methoxyphenyl]acetate
• IUPAC传统名: ethyl 2-(acetyloxy)-2-[4-(acetyloxy)-3-(^2H₃)methoxyphenyl]acetate
• 别名: 4-Hydroxy-3-methoxy-mandelic Acid-d3 Ethyl Ester Diacetate; α,4-Diacetoxy-3-methoxy-benzeneacetic Acid-d3 Ethyl Ester; α,4-Di-O-acetyl Vanillylmandelic Acid-d3 Ethyl Ester

登记号

• PubChem SID: 162260921
• PubChem CID: 71315882

理论计算性质

• Acid pKa: 18.641985
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2892528
• LogD (pH = 7.4): 1.2892528
• Log P: 1.2892528
• 摩尔折射率: 74.9686 cm^3
• 极化性: 29.964972 Å^3
• 极化表面积: 88.13 Å^2
• 可自由旋转的化学键: 9
• 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 - D414802

Labelled Homovanillic Acid intermediate.