6,6,6-trifluoro-5-hydroxy-2,2-dimethyl-5-phenylhexan-3-one

• ChemBase编号: 310642
• 分子式: C14H17F3O2
• 平均质量: 274.2787896
• 单一同位素质量: 274.11806444
• SMILES: C(C(F)(F)F)(CC(=O)C(C)(C)C)(c1ccccc1)O
• Canonical SMILES: O=C(C(C)(C)C)CC(C(F)(F)F)(c1ccccc1)O
• InChI: InChI=1S/C14H17F3O2/c1-12(2,3)11(18)9-13(19,14(15,16)17)10-7-5-4-6-8-10/h4-8,19H,9H2,1-3H3
• InChIKey: SOAPATQWIPYRSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,6,6-trifluoro-5-hydroxy-2,2-dimethyl-5-phenylhexan-3-one
• IUPAC传统名: 6,6,6-trifluoro-5-hydroxy-2,2-dimethyl-5-phenylhexan-3-one
• 别名: 6,6,6-trifluoro-5-hydroxy-2,2-dimethyl-5-phenylhexan-3-one

登记号

• CAS号: 146801-16-3
• MDL号: MFCD00555362

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9886775
• LogD (pH = 7.4): 3.9880145
• Log P: 3.988686
• 摩尔折射率: 65.9213 cm^3
• 极化性: 25.007902 Å^3
• 极化表面积: 37.3 Å^2