1-[3-hydroxy-4-(2H3)methoxyphenyl]ethan-1-one

• ChemBase编号: 171607
• 分子式: C9H10O3
• 平均质量: 166.1739
• 单一同位素质量: 166.06299418
• SMILES: c1c(c(cc(c1)C(=O)C)O)OC
• Canonical SMILES: COc1ccc(cc1O)C(=O)C
• InChI: InChI=1S/C9H10O3/c1-6(10)7-3-4-9(12-2)8(11)5-7/h3-5,11H,1-2H3
• InChIKey: YLTGFGDODHXMFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-hydroxy-4-(^2H₃)methoxyphenyl]ethan-1-one
• IUPAC传统名: 1-[3-hydroxy-4-(^2H₃)methoxyphenyl]ethanone
• 别名: 1-(3-Hydroxy-4-methoxyphenyl)ethanone-d3; 3'-Hydroxy-4'-methoxy-acetophenone-d3; 2-Methoxy-5-acetylphenol-d3; 3'-Hydroxy-4'-methoxyacetophenone-d3; 5-Acetyl-2-methoxyphenol-d3; Acetoisovanillone-d3; NSC 30050-d3; Isoacetovanillone-d3

登记号

• PubChem SID: 164227517
• PubChem CID: 71749482

理论计算性质

• Acid pKa: 9.367807
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0695983
• LogD (pH = 7.4): 1.0650383
• Log P: 1.0696567
• 摩尔折射率: 44.9049 cm^3
• 极化性: 17.197468 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Acetone; Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• 外观: Off-White Solid

详细说明

Toronto Research Chemicals - I780002

Volatile compound isolated from oak wood. Also a byproduct in the production of Acetovanillone.

参考文献

• Fernandez de Simon, B., et al.: J. Agric. Food Chem., 57, 3217 (2002)
• Smith, C., et al.: Toxicol. Sci., 69, 265 (2002)
• Sun, L., et al.: Anticancer Res., 24, 179 (2002)