2-(4-octylphenoxy)ethan-1-ol

• ChemBase编号: 175647
• 分子式: C16H26O2
• 平均质量: 250.37644
• 单一同位素质量: 250.19328007
• SMILES: c1c(ccc(c1)CCCCCCCC)OCCO
• Canonical SMILES: CCCCCCCCc1ccc(cc1)OCCO
• InChI: InChI=1S/C16H26O2/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)18-14-13-17/h9-12,17H,2-8,13-14H2,1H3
• InChIKey: BHNQPLPANNDEGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-octylphenoxy)ethan-1-ol
• IUPAC传统名: 2-(4-octylphenoxy)ethanol
• 别名: 2-(4-Octylphenoxy)ethanol; 2-(p-Octylphenoxy)ethanol; Ethylene Glycol p-Octylphenyl Ether; 4-Octylphenol Monoethoxylate

登记号

• CAS号: 51437-89-9
• PubChem SID: 164231557
• PubChem CID: 94543

理论计算性质

• Acid pKa: 15.102173
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.7508745
• LogD (pH = 7.4): 4.7508745
• Log P: 4.7508745
• 摩尔折射率: 76.0617 cm^3
• 极化性: 29.977047 Å^3
• 极化表面积: 29.46 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - O293770

4-Nonylphenol ethoxylates (NPEOs) and 4-octylphenol ethoxylates (OPEOs) are widely used as nonionic surfactants.

参考文献

• Ahel, M., et al.: Anal. Chem., 57, 1577 (1985)
• Ball, H., et al.: Environ. Sci. Technol., 23, 951 (1985)