2-{[(5-carboxy-2-ethylpentyl)oxy]carbonyl}benzoic acid

• ChemBase编号: 174710
• 分子式: C16H20O6
• 平均质量: 308.3264
• 单一同位素质量: 308.12598836
• SMILES: c1ccc(c(c1)C(=O)OCC(CCCC(=O)O)CC)C(=O)O
• Canonical SMILES: CCC(COC(=O)c1ccccc1C(=O)O)CCCC(=O)O
• InChI: InChI=1S/C16H20O6/c1-2-11(6-5-9-14(17)18)10-22-16(21)13-8-4-3-7-12(13)15(19)20/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H,17,18)(H,19,20)
• InChIKey: XFGRNAPKLGXDGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(5-carboxy-2-ethylpentyl)oxy]carbonyl}benzoic acid
• IUPAC传统名: 2-{[(5-carboxy-2-ethylpentyl)oxy]carbonyl}benzoic acid
• 别名: 1,2-Benzenedicarboxylic Acid Mono(5-carboxy-2-ethylpentyl) Ester; MECPP; rac Mono(5-carboxy-2-ethylpentyl) Phthalate

登记号

• CAS号: 40809-41-4
• PubChem SID: 164230620
• PubChem CID: 148386

理论计算性质

• Acid pKa: 3.0273447
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.48002794
• LogD (pH = 7.4): -3.228982
• Log P: 3.3366418
• 摩尔折射率: 79.1531 cm^3
• 极化性: 30.558773 Å^3
• 极化表面积: 100.9 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Ethyl Acetate; Methanol
• 外观: White to Beige Gel

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• 保存注意事项: Very Hygroscopic

详细说明

Toronto Research Chemicals - M525550

Mono(5-carboxy-2-ethylpentyl) Phthalate is a metabolite of Bis(2-ethylhexyl) Phthalate (DEHP) (B433850).

参考文献

• Engel, S., et al.: NeuroToxicol., 30, 522 (2009)
• Hernandez-Diaz, S., et al.: Environ. Health Perspectives, 117, 185 (2009)
• Berman, T., et al.: Environ. Int., 35, 353 (2009)