1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl 2-methylpropanoate

• ChemBase编号: 95099
• 分子式: C8H7F9O2
• 平均质量: 306.1256088
• 单一同位素质量: 306.03023344
• SMILES: O(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)C(=O)C(C)C
• Canonical SMILES: CC(C(=O)OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)C
• InChI: InChI=1S/C8H7F9O2/c1-3(2)4(18)19-5(6(9,10)11,7(12,13)14)8(15,16)17/h3H,1-2H3
• InChIKey: SYZHJJUWVLPDLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl 2-methylpropanoate
• IUPAC传统名: 1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl 2-methylpropanoate
• 别名: Nonafluoro-tert-butyl isobutyrate

登记号

• MDL号: MFCD08741387
• PubChem SID: 162081749
• PubChem CID: 44717366

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.014895
• LogD (pH = 7.4): 4.014895
• Log P: 4.014895
• 摩尔折射率: 42.5243 cm^3
• 极化性: 15.983863 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true