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Isophthalic acid, decyl pentafluorobenzyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, decyl pentafluorobenzyl ester
SpectraBase Compound ID 4xve8eUPNv2
InChI InChI=1S/C25H27F5O4/c1-2-3-4-5-6-7-8-9-13-33-24(31)16-11-10-12-17(14-16)25(32)34-15-18-19(26)21(28)23(30)22(29)20(18)27/h10-12,14H,2-9,13,15H2,1H3
InChIKey ALSZQMIIKHLDFY-UHFFFAOYSA-N
Mol Weight 486.48 g/mol
Molecular Formula C25H27F5O4
Exact Mass 486.18295 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 2veBX1rqj7K
Name Isophthalic acid, decyl pentafluorobenzyl ester
Comments Computed using HOSE algorithm
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Exact Mass 486.182950160 u
Formula C25H27F5O4
InChI InChI=1S/C25H27F5O4/c1-2-3-4-5-6-7-8-9-13-33-24(31)16-11-10-12-17(14-16)25(32)34-15-18-19(26)21(28)23(30)22(29)20(18)27/h10-12,14H,2-9,13,15H2,1H3
InChIKey ALSZQMIIKHLDFY-UHFFFAOYSA-N
Molecular Weight 486.479 g/mol
SMILES CCCCCCCCCCOC(C=1C=C(C(OCC=2C(=C(C(=C(F)C2F)F)F)F)=O)C=CC1)=O