2-{[(4-hydroxypentyl)oxy]carbonyl}benzoic acid

• ChemBase编号: 174744
• 分子式: C13H16O5
• 平均质量: 252.26314
• 单一同位素质量: 252.09977361
• SMILES: c1ccc(c(c1)C(=O)OCCCC(O)C)C(=O)O
• Canonical SMILES: CC(CCCOC(=O)c1ccccc1C(=O)O)O
• InChI: InChI=1S/C13H16O5/c1-9(14)5-4-8-18-13(17)11-7-3-2-6-10(11)12(15)16/h2-3,6-7,9,14H,4-5,8H2,1H3,(H,15,16)
• InChIKey: PDIKFAUTXCJYHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4-hydroxypentyl)oxy]carbonyl}benzoic acid
• IUPAC传统名: 2-{[(4-hydroxypentyl)oxy]carbonyl}benzoic acid
• 别名: 1,2-Benzenedicarboxylic Acid Mono-4-hydroxypentyl Ester; MHPP; Mono(4-hydroxypentyl)phthalate

登记号

• PubChem SID: 164230654
• PubChem CID: 71750801

理论计算性质

• Acid pKa: 3.084727
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4466712
• LogD (pH = 7.4): -1.5255259
• Log P: 1.938101
• 摩尔折射率: 65.5606 cm^3
• 极化性: 25.119139 Å^3
• 极化表面积: 83.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - M547550

A mono-substituted phthalate derivative.