2-{2-[2-(4-nonylphenoxy)ethoxy]ethoxy}ethan-1-ol

• ChemBase编号: 178997
• 分子式: C21H36O4
• 平均质量: 352.50814
• 单一同位素质量: 352.26135963
• SMILES: c1c(ccc(c1)OCCOCCOCCO)CCCCCCCCC
• Canonical SMILES: CCCCCCCCCc1ccc(cc1)OCCOCCOCCO
• InChI: InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-20-10-12-21(13-11-20)25-19-18-24-17-16-23-15-14-22/h10-13,22H,2-9,14-19H2,1H3
• InChIKey: ZIJRVWRFZGXKMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(4-nonylphenoxy)ethoxy]ethoxy}ethan-1-ol
• IUPAC传统名: 2-{2-[2-(4-nonylphenoxy)ethoxy]ethoxy}ethanol
• 别名: 2-[2-[2-(4-Nonylphenoxy)ethoxy]ethoxy]ethanol; Triethylene Glycol Mono(p-nonylphenyl) Ether

登记号

• CAS号: 51437-95-7
• PubChem SID: 164234907
• PubChem CID: 182668

理论计算性质

• Acid pKa: 15.121156
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.1014924
• LogD (pH = 7.4): 5.1014924
• Log P: 5.1014924
• 摩尔折射率: 102.7497 cm^3
• 极化性: 40.553467 Å^3
• 极化表面积: 47.92 Å^2
• 可自由旋转的化学键: 17
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - T776540

Triethylene Glycol Mono(p-nonylphenyl) Ether is an alkylphenol ethoxylate with potential endocrine disrupting activity. Triethylene Glycol Mono(p-nonylphenyl) Ether is found in rivers and waterways as a result of widespread use in many industrial, commerc

参考文献

• Cathum, S. et al.: EnviroAnal. Proc. Bien. Int. Conf. Mon. Measure. Environ., 3, 310 (6301 (2000)
• Asano, M. et al.: Kank. Gij., 31, 811 (2000)