methyl 3-(4-hydroxy-3-methoxyphenyl)propanoate

• ChemBase编号: 167586
• 分子式: C11H14O4
• 平均质量: 210.22646
• 单一同位素质量: 210.08920893
• SMILES: c1c(c(cc(c1)CCC(=O)OC)OC)O
• Canonical SMILES: COC(=O)CCc1ccc(c(c1)OC)O
• InChI: InChI=1S/C11H14O4/c1-14-10-7-8(3-5-9(10)12)4-6-11(13)15-2/h3,5,7,12H,4,6H2,1-2H3
• InChIKey: PDTCYIZPTRRYOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(4-hydroxy-3-methoxyphenyl)propanoate
• IUPAC传统名: methyl 3-(4-hydroxy-3-methoxyphenyl)propanoate
• 别名: 4-Hydroxy-3-methoxy-hydrocinnamic Acid Methyl Ester; Methyl 3-(4-Hydroxy-3-methoxyphenyl)propanoate; Methyl 3-[4-Hydroxy-3-(methyloxy)phenyl]propanoate; Methyl Dihydroferulate; Methyl Hydroferulate; Dihydro Ferulic Acid Methyl Ester

登记号

• CAS号: 56024-44-3
• PubChem SID: 162261719
• PubChem CID: 523498

理论计算性质

• Acid pKa: 9.945804
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7402048
• LogD (pH = 7.4): 1.7389942
• Log P: 1.7402202
• 摩尔折射率: 55.1798 cm^3
• 极化性: 21.604506 Å^3
• 极化表面积: 55.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• 外观: Light Brown Oil

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - D448995

A protected caffeine metabolite with high antioxidant activity. It is a very sensitive biomarker for the consumption of relatively small amount of coffee.

参考文献

• Buchanan, C., et al.: J. Sci. Food Agric., 71, 459 (1996)
• Andreasen, M., et al.: J. Agric. Food Chem., 49, 5679 (1996)
• Poquet, L., et al.: Drug Metab. Dispos., 36, 190 (1996)