1-[3-(benzyloxy)-4-methoxyphenyl]ethan-1-one

• ChemBase编号: 161812
• 分子式: C16H16O3
• 平均质量: 256.29644
• 单一同位素质量: 256.10994437
• SMILES: c1(c(ccc(c1)C(=O)C)OC)OCc1ccccc1
• Canonical SMILES: COc1ccc(cc1OCc1ccccc1)C(=O)C
• InChI: InChI=1S/C16H16O3/c1-12(17)14-8-9-15(18-2)16(10-14)19-11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3
• InChIKey: KENKREVUSRTHDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(benzyloxy)-4-methoxyphenyl]ethan-1-one
• IUPAC传统名: 1-[3-(benzyloxy)-4-methoxyphenyl]ethanone
• 别名: 1-[3-Methoxy-4-(phenylmethoxy)phenyl]ethanone; 4'-(Benzyloxy)-3'-methoxy-acetophenone; Acetovanillone benzyl ether; NSC 201234; 1-(4-Benzyloxy-3-methoxyphenyl)ethanone

登记号

• CAS号: 1835-11-6
• PubChem SID: 162255947
• PubChem CID: 307190

理论计算性质

• Acid pKa: 16.14258
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.940024
• LogD (pH = 7.4): 2.940024
• Log P: 2.940024
• 摩尔折射率: 73.9998 cm^3
• 极化性: 28.68959 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate
• 外观: Pale Yellow Solid

详细说明

Toronto Research Chemicals - B286545

Intermediate in the preparation of Epinephrine metabolites

参考文献

• Mizuta, H., et al.: Bioorg. Med. Chem., 10, 675 (2002)