2-{[(2E)-pent-2-en-1-yloxy]carbonyl}benzoic acid

• ChemBase编号: 174753
• 分子式: C13H14O4
• 平均质量: 234.24786
• 单一同位素质量: 234.08920893
• SMILES: c1ccc(c(c1)C(=O)OC/C=C/CC)C(=O)O
• Canonical SMILES: CC/C=C/COC(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C13H14O4/c1-2-3-6-9-17-13(16)11-8-5-4-7-10(11)12(14)15/h3-8H,2,9H2,1H3,(H,14,15)/b6-3+
• InChIKey: BLRIXKSUCCUIRO-ZZXKWVIFSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2E)-pent-2-en-1-yloxy]carbonyl}benzoic acid
• IUPAC传统名: 2-{[(2E)-pent-2-en-1-yloxy]carbonyl}benzoic acid
• 别名: 1,2-Benzenedicarboxylic Acid 1-(2-Penten-1-yl) Ester; Mono-(2E-pentenyl) Phthalate

登记号

• CAS号: 1334376-71-4
• PubChem SID: 164230663
• PubChem CID: 71750807

理论计算性质

• Acid pKa: 3.083647
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8109882
• LogD (pH = 7.4): -0.26701963
• Log P: 3.1967592
• 摩尔折射率: 64.7767 cm^3
• 极化性: 24.215313 Å^3
• 极化表面积: 63.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - M566765

A metabolite of Di-n-pentyl phthalate (DPP), used mainly as a plasticizer in nitrocellulose.

参考文献

• Schmid, P., et al.: Xenobiotica, 1985, 15, 251 (1985)
• Nativelle, C., et al.: Food Chem. Toxicol., 37, 905 (1985)
• Howdeshell, K., et al.: Toxicol. Sci., 105, 153 (1985)