3-(4-hydroxy-3-methoxyphenyl)propanoic acid

• ChemBase编号: 52454
• 分子式: C10H12O4
• 平均质量: 196.19988
• 单一同位素质量: 196.07355886
• SMILES: C(=O)(CCc1cc(c(cc1)O)OC)O
• Canonical SMILES: COc1cc(CCC(=O)O)ccc1O
• InChI: InChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13)
• InChIKey: BOLQJTPHPSDZHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxy-3-methoxyphenyl)propanoic acid
• IUPAC传统名: homovanillinic acid
• 别名: 氢化阿魏酸; 3-(4-羟基-3-甲氧基苯基)丙酸; HYDROFERULIC ACID; Hydroferulic acid; 3-(4-Hydroxy-3-methoxyphenyl)propionic acid; 3-(4-Hydroxy-3-methoxyphenyl)propionic acid; 4-Hydroxy-3-methoxybenzenepropanoic Acid; 4-Hydroxy-3-methoxyhydrocinnamic Acid; β-3-Methoxy-4-hydroxyphenylpropionic acid; 3-Methoxyphloretic Acid; Dihydroconiferylic Acid; Shorbic Acid; Dihydro Ferulic Acid

登记号

• CAS号: 1135-23-5
• EC号: 214-489-5
• MDL号: MFCD00016558
• Beilstein号: 2110370
• PubChem SID: 24850711; 162057217
• PubChem CID: 14340

理论计算性质

• Acid pKa: 3.952401
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.03907997
• LogD (pH = 7.4): -1.5926294
• Log P: 1.5943261
• 摩尔折射率: 50.4107 cm^3
• 极化性: 19.528738 Å^3
• 极化表面积: 66.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; DMSO; Methanol
• 熔点: 87-92°C; 87-93 °C; 90-92°C

安全信息

• 保存条件: Refrigerator, Under Inert Atmosphere
• 保存注意事项: IRRITANT
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi); 有害性(Harmful) (Xn)
• 德国WGK号: 2
• 危险公开号: 22-36/37/38; 36/37/38
• 安全公开号: 26-36; 26-37
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H315-H319-H335; H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥96.0% (T); 97%; 98%
• Empirical Formula (Hill Notation): C10H12O4

详细说明

MP Biomedicals - 05203850

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 17803

包装
5 g in poly bottle

Toronto Research Chemicals - D448900

A caffeine metabolite which showed 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)