3,3-dimethyl-1-(trifluoromethoxy)butan-2-one

• ChemBase编号: 277205
• 分子式: C7H11F3O2
• 平均质量: 184.1562496
• 单一同位素质量: 184.07111425
• SMILES: C(OCC(=O)C(C)(C)C)(F)(F)F
• Canonical SMILES: O=C(C(C)(C)C)COC(F)(F)F
• InChI: InChI=1S/C7H11F3O2/c1-6(2,3)5(11)4-12-7(8,9)10/h4H2,1-3H3
• InChIKey: LCKYZLSRDSUXGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-(trifluoromethoxy)butan-2-one
• IUPAC传统名: 3,3-dimethyl-1-(trifluoromethoxy)butan-2-one
• 别名: 3,3-dimethyl-1-(trifluoromethoxy)butan-2-one

登记号

• MDL号: MFCD19686355
• PubChem SID: 164333115
• PubChem CID: 54594544

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3204775
• LogD (pH = 7.4): 3.3204775
• Log P: 3.3204775
• 摩尔折射率: 32.9577 cm^3
• 极化性: 13.9649935 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.118

产品相关信息

• 纯度: 95%