For citations & permissions, please see: Citations & Permissions - Wiley Science Solutions*

*Links on SpectraBase are not permalinks.

1,2-Cyclohexanedicarboxylic acid, cyclohexylmethyl hexyl ester

View entire compound with spectra: 1 NMR, and 1 FTIR

1,2-Cyclohexanedicarboxylic acid, cyclohexylmethyl hexyl ester
SpectraBase Compound ID LJClQhgNTQl
InChI InChI=1S/C21H36O4/c1-2-3-4-10-15-24-20(22)18-13-8-9-14-19(18)21(23)25-16-17-11-6-5-7-12-17/h17-19H,2-16H2,1H3
InChIKey SBPUMOMGRKKUAR-UHFFFAOYSA-N
Mol Weight 352.5 g/mol
Molecular Formula C21H36O4
Exact Mass 352.26136 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

View the Full Spectrum for FREE!

The full spectrum can only be viewed using a FREE account.

SpectraBase Spectrum ID EOvQATIB3Bi
Name 1,2-Cyclohexanedicarboxylic acid, cyclohexylmethyl hexyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 352.261359635 u
Formula C21H36O4
InChI InChI=1S/C21H36O4/c1-2-3-4-10-15-24-20(22)18-13-8-9-14-19(18)21(23)25-16-17-11-6-5-7-12-17/h17-19H,2-16H2,1H3
InChIKey SBPUMOMGRKKUAR-UHFFFAOYSA-N
Molecular Weight 352.515 g/mol
SMILES CCCCCCOC(C1C(C(=O)OCC2CCCCC2)CCCC1)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.975049