2-{[(2-ethyl-5-oxohexyl)oxy]carbonyl}(2H4)benzoic acid

• ChemBase编号: 174734
• 分子式: C16H20O5
• 平均质量: 292.327
• 单一同位素质量: 292.13107374
• SMILES: c1ccc(c(c1)C(=O)OCC(CC)CCC(=O)C)C(=O)O
• Canonical SMILES: CCC(COC(=O)c1ccccc1C(=O)O)CCC(=O)C
• InChI: InChI=1S/C16H20O5/c1-3-12(9-8-11(2)17)10-21-16(20)14-7-5-4-6-13(14)15(18)19/h4-7,12H,3,8-10H2,1-2H3,(H,18,19)
• InChIKey: HCWNFKHKKHNSSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-ethyl-5-oxohexyl)oxy]carbonyl}(^2H₄)benzoic acid
• IUPAC传统名: 2-{[(2-ethyl-5-oxohexyl)oxy]carbonyl}(^2H₄)benzoic acid
• 别名: 1,2-Benzene-3,4,5,6-d4-dicarboxylic Acid Mono(2-ethyl-5-oxohexyl) Ester; rac Mono(2-ethyl-5-oxohexyl) Phthalate-d4

登记号

• CAS号: 679789-44-7
• PubChem SID: 164230644
• PubChem CID: 12080048

理论计算性质

• Acid pKa: 3.0846758
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.83687896
• LogD (pH = 7.4): -0.24193564
• Log P: 3.2216985
• 摩尔折射率: 78.1032 cm^3
• 极化性: 30.09519 Å^3
• 极化表面积: 80.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - M542522

An isotope labelled derivative of rac Mono(2-ethyl-5-oxohexyl) Phthalate (M542522), a phthalate metabolite.

参考文献

• Ye, X., et al.: Environ. Res., 108, 260 (2008)
• Engel, S., et al.: NeuroToxicol., 30, 522 (2008)
• Samandar, E., et al.: Environ. Res., 109, 641 (2008)
• Anderson, W., et al.: Food Chem. Toxicol., 49, 2022 (2008)