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(S,S)-(-)-hydrobenzoin, bis(heptafluorobutyrate)

View entire compound with spectra: 1 NMR

(S,S)-(-)-hydrobenzoin, bis(heptafluorobutyrate)
SpectraBase Compound ID 8ovsqxNhCdd
InChI InChI=1S/C22H12F14O4/c23-17(24,19(27,28)21(31,32)33)15(37)39-13(11-7-3-1-4-8-11)14(12-9-5-2-6-10-12)40-16(38)18(25,26)20(29,30)22(34,35)36/h1-10,13-14H
InChIKey HFPROOWXBBLHIO-UHFFFAOYSA-N
Mol Weight 606.31 g/mol
Molecular Formula C22H12F14O4
Exact Mass 606.051203 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 5BnLM2d17s
Name (S,S)-(-)-hydrobenzoin, bis(heptafluorobutyrate)
Comments Computed using HOSE algorithm
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Exact Mass 606.051203144 u
Formula C22H12F14O4
InChI InChI=1S/C22H12F14O4/c23-17(24,19(27,28)21(31,32)33)15(37)39-13(11-7-3-1-4-8-11)14(12-9-5-2-6-10-12)40-16(38)18(25,26)20(29,30)22(34,35)36/h1-10,13-14H
InChIKey HFPROOWXBBLHIO-UHFFFAOYSA-N
Molecular Weight 606.312 g/mol
SMILES C(C(OC(=O)C(C(C(F)(F)F)(F)F)(F)F)C1=CC=CC=C1)(OC(=O)C(C(C(F)(F)F)(F)F)(F)F)C1=CC=CC=C1