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

• ChemBase编号: 95100
• 分子式: C9H9F9O2
• 平均质量: 320.1521888
• 单一同位素质量: 320.04588351
• SMILES: O(C(=O)CC(C)C)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F
• Canonical SMILES: CC(CC(=O)OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)C
• InChI: InChI=1S/C9H9F9O2/c1-4(2)3-5(19)20-6(7(10,11)12,8(13,14)15)9(16,17)18/h4H,3H2,1-2H3
• InChIKey: KHKVAWKFDWEPTR-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 3-methylbutanoate
• IUPAC传统名: 1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl 3-methylbutanoate
• 别名: Nonafluoro-tert-butyl 3-methylbutyrate

登记号

• MDL号: MFCD08741388
• PubChem SID: 162081750
• PubChem CID: 44717367

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.2034965
• LogD (pH = 7.4): 4.2034965
• Log P: 4.2034965
• 摩尔折射率: 47.0994 cm^3
• 极化性: 17.645428 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true