ethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate

• ChemBase编号: 96602
• 分子式: C10H5F15O2
• 平均质量: 442.121548
• 单一同位素质量: 442.0050027
• SMILES: O(C(=O)C(F)(F)C(F)(F)C(F)(F)C(C(C(F)(F)C(F)(F)F)(F)F)(F)F)CC
• Canonical SMILES: CCOC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C10H5F15O2/c1-2-27-3(26)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)25/h2H2,1H3
• InChIKey: JTOFFHFAQBLPTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
• IUPAC传统名: ethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
• 别名: 全氟辛酸乙酯; Ethyl perfluorooctanoate 97%; Perfluorooctanoic acid ethyl ester; Ethyl perfluorooctanoate

登记号

• CAS号: 3108-24-5
• EC号: 221-468-4
• MDL号: MFCD00018063
• Beilstein号: 1810008
• PubChem SID: 162083251
• PubChem CID: 76555

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 5.6155415
• LogD (pH = 7.4): 5.6155415
• Log P: 5.6155415
• 摩尔折射率: 51.1796 cm^3
• 极化性: 20.037382 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

理化性质

• 沸点: 167-168°C; 167-168°C
• 闪点: None
• 密度: 1.626
• 折射率: 1.3110; 1.3118

安全信息

• 保存注意事项: Irritant
• TSCA收录: 是

产品相关信息

• 纯度: 97%

参考文献

• Perfluoroalkyl carboxylate esters undergo Wittig reactions with phosphorus ylides, leading to 1-perfluoroalkyl enol ethers, which are useful precursors of various fluorinated derivatives: J. Org. Chem., 57, 3807 (1992); Org. Synth., 75, 153 (1997). See Ethyl trifluoroacetate, A11520, for reaction scheme.