3-[4-(4-methylphenyl)phenoxy]butan-2-one

• ChemBase编号: 311846
• 分子式: C17H18O2
• 平均质量: 254.32362
• 单一同位素质量: 254.13067982
• SMILES: O(C(C(=O)C)C)c1ccc(c2ccc(cc2)C)cc1
• Canonical SMILES: CC(=O)C(Oc1ccc(cc1)c1ccc(cc1)C)C
• InChI: InChI=1S/C17H18O2/c1-12-4-6-15(7-5-12)16-8-10-17(11-9-16)19-14(3)13(2)18/h4-11,14H,1-3H3
• InChIKey: USGMPPFPANVKLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(4-methylphenyl)phenoxy]butan-2-one
• IUPAC传统名: 3-[4-(4-methylphenyl)phenoxy]butan-2-one
• 别名: 3-[(4'-methylbiphenyl-4-yl)oxy]butan-2-one

登记号

• CAS号: 449737-08-0
• MDL号: MFCD02969035

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.3525944
• LogD (pH = 7.4): 4.3525944
• Log P: 4.3525944
• 摩尔折射率: 76.8282 cm^3
• 极化性: 31.224371 Å^3
• 极化表面积: 26.3 Å^2