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1,2-Cyclohexanedicarboxylic acid, isobutyl pentafluorobenzyl ester

View entire compound with spectra: 1 NMR

1,2-Cyclohexanedicarboxylic acid, isobutyl pentafluorobenzyl ester
SpectraBase Compound ID H7mJBDKy2j8
InChI InChI=1S/C19H21F5O4/c1-9(2)7-27-18(25)10-5-3-4-6-11(10)19(26)28-8-12-13(20)15(22)17(24)16(23)14(12)21/h9-11H,3-8H2,1-2H3
InChIKey KWPNBZBXANGOOP-UHFFFAOYSA-N
Mol Weight 408.37 g/mol
Molecular Formula C19H21F5O4
Exact Mass 408.136 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID AooRG73f0eD
Name 1,2-Cyclohexanedicarboxylic acid, isobutyl pentafluorobenzyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 408.135999967 u
Formula C19H21F5O4
InChI InChI=1S/C19H21F5O4/c1-9(2)7-27-18(25)10-5-3-4-6-11(10)19(26)28-8-12-13(20)15(22)17(24)16(23)14(12)21/h9-11H,3-8H2,1-2H3
InChIKey KWPNBZBXANGOOP-UHFFFAOYSA-N
Molecular Weight 408.365 g/mol
SMILES C1(=C(C(=C(C(=C1F)F)F)F)COC(=O)C1C(CCCC1)C(OCC(C)C)=O)F