2-{2-[4-nonyl(1,2,3,4,5,6-13C6)phenoxy]ethoxy}ethan-1-ol

• ChemBase编号: 175561
• 分子式: C19H32O3
• 平均质量: 314.41150903
• 单一同位素质量: 314.25527391
• SMILES: [13cH]1[13c]([13cH][13cH][13c]([13cH]1)CCCCCCCCC)OCCOCCO
• Canonical SMILES: CCCCCCCCC[13c]1[13cH][13cH][13c]([13cH][13cH]1)OCCOCCO
• InChI: InChI=1S/C19H32O3/c1-2-3-4-5-6-7-8-9-18-10-12-19(13-11-18)22-17-16-21-15-14-20/h10-13,20H,2-9,14-17H2,1H3/i10+1,11+1,12+1,13+1,18+1,19+1
• InChIKey: BLXVTZPGEOGTGG-AUGRNHFJSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[4-nonyl(1,2,3,4,5,6-^1^3C₆)phenoxy]ethoxy}ethan-1-ol
• IUPAC传统名: 2-{2-[4-nonyl(1,2,3,4,5,6-^1^3C₆)phenoxy]ethoxy}ethanol
• 别名: 2-[2-(4-nonylphenoxy)ethoxy]ethanol-13C6; 2-[2-(p-Nonylphenoxy)ethoxy]ethanol-13C6; 4-n-Nonylphenol Diethoxylate-13C6; Diethylene Glycol Mono-p-nonylphenyl Ether-13C6; Diethylene Glycol p-Nonylphenyl Ether-13C6; EON 2-13C6; 4-Nonyl Phenol-13C6 Diethoxylate

登记号

• PubChem SID: 164231471
• PubChem CID: 71751161

理论计算性质

• 质子供体: 1
• LogD (pH = 5.5): 5.1484675
• LogD (pH = 7.4): 5.1484675
• Log P: 5.1484675
• 摩尔折射率: 91.7062 cm^3
• 极化性: 36.184105 Å^3
• 极化表面积: 38.69 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false
• Acid pKa: 15.121155
• 质子受体: 3

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Pale Yellow Oil

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - N650442

Labelled 4-Nonyl Phenol Diethoxylate (N650440). Used as analytical standard for environmental analysis. ISO/CD 18857-2 (International Organization for Standardization, Geneva) describes a new international standard method for the determination of octylphe

参考文献

• Kim, Y., et al.: Chemosphere, 54, 1127 (2004)
• Loos, R., et al.: Trends Anal. Chem., 27, 89 (2004)