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1,2-Cyclohexanedicarboxylic acid, heptyl pentafluorobenzyl ester

View entire compound with spectra: 1 NMR

1,2-Cyclohexanedicarboxylic acid, heptyl pentafluorobenzyl ester
SpectraBase Compound ID J7IDoHGLciN
InChI InChI=1S/C22H27F5O4/c1-2-3-4-5-8-11-30-21(28)13-9-6-7-10-14(13)22(29)31-12-15-16(23)18(25)20(27)19(26)17(15)24/h13-14H,2-12H2,1H3
InChIKey RSLWBYYETXSLTC-UHFFFAOYSA-N
Mol Weight 450.45 g/mol
Molecular Formula C22H27F5O4
Exact Mass 450.18295 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 2xzO9n67yAG
Name 1,2-Cyclohexanedicarboxylic acid, heptyl pentafluorobenzyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 450.182950160 u
Formula C22H27F5O4
InChI InChI=1S/C22H27F5O4/c1-2-3-4-5-8-11-30-21(28)13-9-6-7-10-14(13)22(29)31-12-15-16(23)18(25)20(27)19(26)17(15)24/h13-14H,2-12H2,1H3
InChIKey RSLWBYYETXSLTC-UHFFFAOYSA-N
Molecular Weight 450.446 g/mol
SMILES C1(=C(C(=C(C(=C1F)F)F)F)COC(C1CCCCC1C(OCCCCCCC)=O)=O)F