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1,2-Cyclohexanedicarboxylic acid, isohexyl pentafluorobenzyl ester

View entire compound with spectra: 1 NMR

1,2-Cyclohexanedicarboxylic acid, isohexyl pentafluorobenzyl ester
SpectraBase Compound ID 7ugSD71n2BR
InChI InChI=1S/C21H25F5O4/c1-11(2)6-5-9-29-20(27)12-7-3-4-8-13(12)21(28)30-10-14-15(22)17(24)19(26)18(25)16(14)23/h11-13H,3-10H2,1-2H3
InChIKey QLGOMQFQIQIHSK-UHFFFAOYSA-N
Mol Weight 436.42 g/mol
Molecular Formula C21H25F5O4
Exact Mass 436.1673 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID A1x3JVfjojv
Name 1,2-Cyclohexanedicarboxylic acid, isohexyl pentafluorobenzyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 436.167300096 u
Formula C21H25F5O4
InChI InChI=1S/C21H25F5O4/c1-11(2)6-5-9-29-20(27)12-7-3-4-8-13(12)21(28)30-10-14-15(22)17(24)19(26)18(25)16(14)23/h11-13H,3-10H2,1-2H3
InChIKey QLGOMQFQIQIHSK-UHFFFAOYSA-N
Molecular Weight 436.419 g/mol
SMILES C1(=C(C(=C(C(=C1F)F)F)F)COC(C1CCCCC1C(OCCCC(C)C)=O)=O)F