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Heptyl 2-hydro-3-oxoperfluorooctanoate, hydrate

View entire compound with spectra: 2 NMR

Heptyl 2-hydro-3-oxoperfluorooctanoate, hydrate
SpectraBase Compound ID 7nEx6VpKdzl
InChI InChI=1S/C15H18F12O4/c1-2-3-4-5-6-7-31-9(28)8(16)10(29,30)11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)27/h8,29-30H,2-7H2,1H3
InChIKey HKEUGMUJWIIHBF-UHFFFAOYSA-N
Mol Weight 490.29 g/mol
Molecular Formula C15H18F12O4
Exact Mass 490.101347 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 9HG0abnkpXw
Name Heptyl 2-hydro-3-oxoperfluorooctanoate, hydrate
Comments Computed using HOSE algorithm
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Exact Mass 490.101347012 u
Formula C15H18F12O4
InChI InChI=1S/C15H18F12O4/c1-2-3-4-5-6-7-31-9(28)8(16)10(29,30)11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)27/h8,29-30H,2-7H2,1H3
InChIKey HKEUGMUJWIIHBF-UHFFFAOYSA-N
Molecular Weight 490.286 g/mol
SMILES OC(C(C(C(F)(F)C(C(F)(F)F)(F)F)(F)F)(F)F)(C(C(=O)OCCCCCCC)F)O