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Fumaric acid, 1-phenylprop-1-yl 2,2,3,3,4,4,5,5-octafluoropentyl ester

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Fumaric acid, 1-phenylprop-1-yl 2,2,3,3,4,4,5,5-octafluoropentyl ester
SpectraBase Compound ID F0rlMHYmob0
InChI InChI=1S/C18H16F8O4/c1-2-12(11-6-4-3-5-7-11)30-14(28)9-8-13(27)29-10-16(21,22)18(25,26)17(23,24)15(19)20/h3-9,12,15H,2,10H2,1H3/b9-8+
InChIKey VDWQZSMOHVNPMM-CMDGGOBGSA-N
Mol Weight 448.31 g/mol
Molecular Formula C18H16F8O4
Exact Mass 448.092084 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID DPUK2uEdyan
Name Fumaric acid, 1-phenylprop-1-yl 2,2,3,3,4,4,5,5-octafluoropentyl ester
Comments Computed using HOSE algorithm
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Exact Mass 448.092084295 u
Formula C18H16F8O4
InChI InChI=1S/C18H16F8O4/c1-2-12(11-6-4-3-5-7-11)30-14(28)9-8-13(27)29-10-16(21,22)18(25,26)17(23,24)15(19)20/h3-9,12,15H,2,10H2,1H3/b9-8+
InChIKey VDWQZSMOHVNPMM-CMDGGOBGSA-N
Molecular Weight 448.309 g/mol
SMILES C(\C=C\C(OCC(C(C(C(F)F)(F)F)(F)F)(F)F)=O)(OC(CC)C1=CC=CC=C1)=O