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Isophthalic acid, hexyl pentafluorobenzyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, hexyl pentafluorobenzyl ester
SpectraBase Compound ID 5pKY3T7KdP0
InChI InChI=1S/C21H19F5O4/c1-2-3-4-5-9-29-20(27)12-7-6-8-13(10-12)21(28)30-11-14-15(22)17(24)19(26)18(25)16(14)23/h6-8,10H,2-5,9,11H2,1H3
InChIKey RYYOCMFHWXMQSQ-UHFFFAOYSA-N
Mol Weight 430.37 g/mol
Molecular Formula C21H19F5O4
Exact Mass 430.12035 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID HmLrH7cMxyF
Name Isophthalic acid, hexyl pentafluorobenzyl ester
Comments Computed using HOSE algorithm
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Exact Mass 430.120349903 u
Formula C21H19F5O4
InChI InChI=1S/C21H19F5O4/c1-2-3-4-5-9-29-20(27)12-7-6-8-13(10-12)21(28)30-11-14-15(22)17(24)19(26)18(25)16(14)23/h6-8,10H,2-5,9,11H2,1H3
InChIKey RYYOCMFHWXMQSQ-UHFFFAOYSA-N
Molecular Weight 430.371 g/mol
SMILES CCCCCCOC(=O)C=1C=C(C(OCC=2C(=C(C(=C(F)C2F)F)F)F)=O)C=CC1