1-[2-(3,5-dimethoxyphenyl)ethyl]-3,5-dimethoxybenzene

• ChemBase编号: 178451
• 分子式: C18H22O4
• 平均质量: 302.36488
• 单一同位素质量: 302.15180918
• SMILES: c1(cc(cc(c1)CCc1cc(cc(c1)OC)OC)OC)OC
• Canonical SMILES: COc1cc(CCc2cc(OC)cc(c2)OC)cc(c1)OC
• InChI: InChI=1S/C18H22O4/c1-19-15-7-13(8-16(11-15)20-2)5-6-14-9-17(21-3)12-18(10-14)22-4/h7-12H,5-6H2,1-4H3
• InChIKey: JMNPTZPSNHUERJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3,5-dimethoxyphenyl)ethyl]-3,5-dimethoxybenzene
• IUPAC传统名: 1-[2-(3,5-dimethoxyphenyl)ethyl]-3,5-dimethoxybenzene
• 别名: 1,1'-(1,2-Ethanediyl)bis[3,5-dimethoxy-benzene; 3,3',5,5'-Tetramethoxy-bibenzyl

登记号

• CAS号: 22976-41-6
• PubChem SID: 164234361
• PubChem CID: 4670736

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8789234
• LogD (pH = 7.4): 3.8789234
• Log P: 3.8789234
• 摩尔折射率: 86.249 cm^3
• 极化性: 33.51976 Å^3
• 极化表面积: 36.92 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: Dichloromethane; Ethyl Acetate
• 外观: White Solid

详细说明

Toronto Research Chemicals - T298750

An impurity formed during the synthesis of Olivetol.

参考文献

• Tanenbaum, S., et al.: Biochem., 8, 4622 (1969)