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Cyclohexanecarboxylic acid, 4-pentyl-, 4-propylcyclohexyl ester

View entire compound with spectra: 1 NMR, 1 FTIR, and 3 MS (GC)

Cyclohexanecarboxylic acid, 4-pentyl-, 4-propylcyclohexyl ester
SpectraBase Compound ID AkXIDtoqiu0
InChI InChI=1S/C21H38O2/c1-3-5-6-8-18-9-13-19(14-10-18)21(22)23-20-15-11-17(7-4-2)12-16-20/h17-20H,3-16H2,1-2H3
InChIKey SQVAZYCIRMBSMF-UHFFFAOYSA-N
Mol Weight 322.5 g/mol
Molecular Formula C21H38O2
Exact Mass 322.28718 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID L05oAqdJO9w
Name Cyclohexanecarboxylic acid, 4-pentyl-, 4-propylcyclohexyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 322.287180462 u
Formula C21H38O2
InChI InChI=1S/C21H38O2/c1-3-5-6-8-18-9-13-19(14-10-18)21(22)23-20-15-11-17(7-4-2)12-16-20/h17-20H,3-16H2,1-2H3
InChIKey SQVAZYCIRMBSMF-UHFFFAOYSA-N
Molecular Weight 322.533 g/mol
SMILES C1C(CCC(C1)CCCCC)C(=O)OC1CCC(CC1)CCC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.956018