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Fumaric acid, pentafluorobenzyl hept-2-yl ester

View entire compound with spectra: 1 NMR

Fumaric acid, pentafluorobenzyl hept-2-yl ester
SpectraBase Compound ID 2MwqxI53ekX
InChI InChI=1S/C18H19F5O4/c1-3-4-5-6-10(2)27-13(25)8-7-12(24)26-9-11-14(19)16(21)18(23)17(22)15(11)20/h7-8,10H,3-6,9H2,1-2H3/b8-7+
InChIKey CXSPBNKQELSREN-BQYQJAHWSA-N
Mol Weight 394.34 g/mol
Molecular Formula C18H19F5O4
Exact Mass 394.12035 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID E4sAK14E619
Name Fumaric acid, pentafluorobenzyl hept-2-yl ester
Comments Computed using HOSE algorithm
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Exact Mass 394.120349903 u
Formula C18H19F5O4
InChI InChI=1S/C18H19F5O4/c1-3-4-5-6-10(2)27-13(25)8-7-12(24)26-9-11-14(19)16(21)18(23)17(22)15(11)20/h7-8,10H,3-6,9H2,1-2H3/b8-7+
InChIKey CXSPBNKQELSREN-BQYQJAHWSA-N
Molecular Weight 394.338 g/mol
SMILES C(\C=C\C(OC(C)CCCCC)=O)(OCC1=C(C(=C(C(=C1F)F)F)F)F)=O