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(4-Octylcyclohexyl)methyl nicotinate

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

(4-Octylcyclohexyl)methyl nicotinate
SpectraBase Compound ID 6moagVmeoPh
InChI InChI=1S/C21H33NO2/c1-2-3-4-5-6-7-9-18-11-13-19(14-12-18)17-24-21(23)20-10-8-15-22-16-20/h8,10,15-16,18-19H,2-7,9,11-14,17H2,1H3
InChIKey CWUXMJQLONABKV-UHFFFAOYSA-N
Mol Weight 331.5 g/mol
Molecular Formula C21H33NO2
Exact Mass 331.251129 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID Axj1IiHXKs0
Name (4-Octylcyclohexyl)methyl nicotinate
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 331.251129305 u
Formula C21H33NO2
InChI InChI=1S/C21H33NO2/c1-2-3-4-5-6-7-9-18-11-13-19(14-12-18)17-24-21(23)20-10-8-15-22-16-20/h8,10,15-16,18-19H,2-7,9,11-14,17H2,1H3
InChIKey CWUXMJQLONABKV-UHFFFAOYSA-N
Molecular Weight 331.500 g/mol
SMILES CCCCCCCCC1CCC(CC1)COC(C=1C=CC=NC1)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.826894