1-(4-hydroxy-3-methoxyphenyl)(2H5)propan-2-one

• ChemBase编号: 179459
• 分子式: C10H12O3
• 平均质量: 180.20048
• 单一同位素质量: 180.07864424
• SMILES: c1cc(c(cc1CC(=O)C)OC)O
• Canonical SMILES: COc1cc(ccc1O)CC(=O)C
• InChI: InChI=1S/C10H12O3/c1-7(11)5-8-3-4-9(12)10(6-8)13-2/h3-4,6,12H,5H2,1-2H3
• InChIKey: LFVCJQWZGDLHSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-hydroxy-3-methoxyphenyl)(^2H₅)propan-2-one
• IUPAC传统名: 1-(4-hydroxy-3-methoxyphenyl)(^2H₅)propan-2-one
• 别名: 1-(4-Hydroxy-3-methoxyphenyl)-2-propanone-d5; (4-Hydroxy-3-methoxyphenyl)acetone-d5; 2-Propiovanillone-d5; Guaiacylacetone-d5; Methyl Vanillyl Ketone-d5; NSC 16690-d5; Vanillyl Methyl Ketone-d5

登记号

• PubChem SID: 164235369
• PubChem CID: 71752927

理论计算性质

• Acid pKa: 9.93864
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4793674
• LogD (pH = 7.4): 1.4781367
• Log P: 1.479383
• 摩尔折射率: 49.3608 cm^3
• 极化性: 19.05266 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: CD3OD; CDCl3
• 外观: Oil

安全信息

• 保存条件: -20°C Freezer, Under inert atmosphere

详细说明

Toronto Research Chemicals - V097627

Labelled Vanillyl Methyl Ketone (V097625). Volatile aromatic compound released from hard woods. It is often found in wine that has been aged in wood barrels contributing to the wine’s flavor profile. It is also released during combustion, giving flavor

参考文献

• Zhang, B., et al.: App. Biochem. Biotechnol., 147, 119 (2008)
• Fernandez de Simon, B., et al.: J. Agric. Food Chem., 57, 3217 (2008)
• Conde, E., et al.: Food Chem., 114, 806 (2008)