1-(3,4-dihydroxyphenyl)butan-1-one

• ChemBase编号: 167791
• 分子式: C10H12O3
• 平均质量: 180.20048
• 单一同位素质量: 180.07864424
• SMILES: c1(c(cc(cc1)C(=O)CCC)O)O
• Canonical SMILES: CCCC(=O)c1ccc(c(c1)O)O
• InChI: InChI=1S/C10H12O3/c1-2-3-8(11)7-4-5-9(12)10(13)6-7/h4-6,12-13H,2-3H2,1H3
• InChIKey: NLERVTXJOGYIKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dihydroxyphenyl)butan-1-one
• IUPAC传统名: 1-(3,4-dihydroxyphenyl)butan-1-one
• 别名: 4-Butyroylpyrocatechol; 1-(3,4-Dihydroxyphenyl)-1-butanone; 3',4'-Dihydroxybutyrophenone; 3',4'-Dihydroxy-1-phenyl-2-butanone

登记号

• CAS号: 17386-89-9
• PubChem SID: 162261924
• PubChem CID: 28512

理论计算性质

• Acid pKa: 7.8953366
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0671358
• LogD (pH = 7.4): 1.9494249
• Log P: 2.0688672
• 摩尔折射率: 49.6505 cm^3
• 极化性: 18.962172 Å^3
• 极化表面积: 57.53 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: Dichloromethane; Ethyl Acetate; Methanol
• 外观: Grey Solid

参考文献

• Strader, C., et al.: J. Biol. Chem., 266, 5 (1991)