ethyl 4-(4-acetyl-2-methoxyphenoxy)butanoate

• ChemBase编号: 159356
• 分子式: C15H20O5
• 平均质量: 280.3163
• 单一同位素质量: 280.13107374
• SMILES: c1(c(ccc(c1)C(=O)C)OCCCC(=O)OCC)OC
• Canonical SMILES: CCOC(=O)CCCOc1ccc(cc1OC)C(=O)C
• InChI: InChI=1S/C15H20O5/c1-4-19-15(17)6-5-9-20-13-8-7-12(11(2)16)10-14(13)18-3/h7-8,10H,4-6,9H2,1-3H3
• InChIKey: MKKVQFXWAOWFAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(4-acetyl-2-methoxyphenoxy)butanoate
• IUPAC传统名: ethyl 4-(4-acetyl-2-methoxyphenoxy)butanoate
• 别名: 4-(4-Acetyl-2-methoxyphenoxy)-butanoic Acid Ethyl Ester

登记号

• CAS号: 174884-21-0
• PubChem SID: 162253491
• PubChem CID: 60562321

理论计算性质

• Acid pKa: 16.142216
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7219101
• LogD (pH = 7.4): 1.7219101
• Log P: 1.7219101
• 摩尔折射率: 74.4439 cm^3
• 极化性: 29.09985 Å^3
• 极化表面积: 61.83 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: Chloroform; Dichloromethane; Dimethyl Formamide
• 外观: White Solid

详细说明

Toronto Research Chemicals - A186530

A photolabile linker for the solid-phase synthesis of 4-substituted 1,2,3-triazoles.

参考文献

• Qvortrup, K. et al.; Chem. Commun. 47, 3278 (2011)