1-(2,2-dimethyloxan-4-yl)-2-phenylethan-1-one

• ChemBase编号: 119112
• 分子式: C15H20O2
• 平均质量: 232.3181
• 单一同位素质量: 232.14632988
• SMILES: C(=O)(C1CC(OCC1)(C)C)Cc1ccccc1
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)Cc1ccccc1
• InChI: InChI=1S/C15H20O2/c1-15(2)11-13(8-9-17-15)14(16)10-12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3
• InChIKey: HGSNTPSHWYITNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-dimethyloxan-4-yl)-2-phenylethan-1-one
• IUPAC传统名: 1-(2,2-dimethyloxan-4-yl)-2-phenylethanone
• 别名: 1-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-2-phenylethanone

登记号

• CAS号: 84360-52-1
• MDL号: MFCD00778598
• PubChem SID: 162107441
• PubChem CID: 5154210

理论计算性质

• Acid pKa: 15.5079155
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.058777
• LogD (pH = 7.4): 3.058777
• Log P: 3.058777
• 摩尔折射率: 68.7244 cm^3
• 极化性: 26.941822 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true