2-{[(3,5,5-trimethylhexyl)oxy]carbonyl}benzoic acid

• ChemBase编号: 174780
• 分子式: C17H24O4
• 平均质量: 292.37006
• 单一同位素质量: 292.16745925
• SMILES: c1ccc(c(c1)C(=O)OCCC(C)CC(C)(C)C)C(=O)O
• Canonical SMILES: CC(CC(C)(C)C)CCOC(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C17H24O4/c1-12(11-17(2,3)4)9-10-21-16(20)14-8-6-5-7-13(14)15(18)19/h5-8,12H,9-11H2,1-4H3,(H,18,19)
• InChIKey: RJFYLVAMNLWRKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3,5,5-trimethylhexyl)oxy]carbonyl}benzoic acid
• IUPAC传统名: 2-{[(3,5,5-trimethylhexyl)oxy]carbonyl}benzoic acid
• 别名: 1,2-Benzenedicarboxylic Acid Mono(3,5,5-trimethylhexyl) Ester; 1,2-Benzenedicarboxylic Acid 1-(3,5,5-Trimethylhexyl) Ester; MNP; rac Mono(3,5,5-trimethylhexyl) Phthalate

登记号

• CAS号: 297182-83-3
• PubChem SID: 164230690
• PubChem CID: 68637843

理论计算性质

• Acid pKa: 3.0847256
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.336654
• LogD (pH = 7.4): 1.2578001
• Log P: 4.7214274
• 摩尔折射率: 81.9874 cm^3
• 极化性: 31.80891 Å^3
• 极化表面积: 63.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Off-White Waxy Solid
• 熔点: 43-45°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - M567200

Phthalate metabolite.

参考文献

• Larsen, S., et al.: Toxicol., 169, 37 (2001)
• Silva, M., et al.: J. Anal. Toxicol., 29, 819 (2001)
• Silva, M., et al.: Arch. Toxicol., 79, 647 (2001)