4-[(3Z)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol

• ChemBase编号: 167363
• 分子式: C18H20O2
• 平均质量: 268.3502
• 单一同位素质量: 268.14632988
• SMILES: C(=C(\CC)/c1ccc(cc1)O)(/c1ccc(cc1)O)\CC
• Canonical SMILES: CC/C(=C(/c1ccc(cc1)O)\CC)/c1ccc(cc1)O
• InChI: InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17-
• InChIKey: RGLYKWWBQGJZGM-ZCXUNETKSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3Z)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol
• IUPAC传统名: 4-[(3Z)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol
• 别名: 4,4'-[(1Z)-1,2-Diethyl-1,2-ethenediyl]bis-phenol; (Z)-3,4-Bis(4-hydroxyphenyl)-3-hexene; (Z)-DES; cis-Diethylstilbestrol; cis-Diethyl Stilbestrol

登记号

• CAS号: 22610-99-7
• PubChem SID: 162261496
• PubChem CID: 688057

理论计算性质

• Acid pKa: 9.129198
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 5.1937814
• LogD (pH = 7.4): 5.185866
• Log P: 5.193883
• 摩尔折射率: 83.2406 cm^3
• 极化性: 32.122524 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMF; DMSO; Ethanol; Methanol
• 外观: White Solid
• 熔点: 169-171°C

安全信息

• 保存条件: Amber Vial, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - D445025

A synthetic, nonsteroidal estrogen.Recomended solvents are DMSO, DMF and ethanol, even in these solvents do not store in solution for any prolonged period of time.

参考文献

• White, W. A. et. al.: J. Agric. Food Chem. 19(2)
• 388-390 (1971).