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

• ChemBase ID: 96602
• Molecular Formular: C10H5F15O2
• Molecular Mass: 442.121548
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
• IUPAC Traditional name: ethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
• Synonyms: Ethyl perfluorooctanoate 97%; Perfluorooctanoic acid ethyl ester; Ethyl perfluorooctanoate; 全氟辛酸乙酯

Database IDs

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

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.6155415
• LogD (pH = 7.4): 5.6155415
• Log P: 5.6155415
• Molar Refractivity: 51.1796 cm^3
• Polarizability: 20.037382 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 167-168°C; 167-168°C
• Flash Point: None
• Density: 1.626
• Refractive Index: 1.3110; 1.3118

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 是

Product Information

• Purity: 97%

REFERENCES

• 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.