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Octanoic acid, 3-tridecyl ester

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

Octanoic acid, 3-tridecyl ester
SpectraBase Compound ID 5hkHf4prHck
InChI InChI=1S/C21H42O2/c1-4-7-9-11-12-13-15-16-18-20(6-3)23-21(22)19-17-14-10-8-5-2/h20H,4-19H2,1-3H3
InChIKey SNAPQCBFLCJCFP-UHFFFAOYSA-N
Mol Weight 326.6 g/mol
Molecular Formula C21H42O2
Exact Mass 326.318481 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 51nQD7R4YL6
Name Octanoic acid, 3-tridecyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 326.318480590 u
Formula C21H42O2
InChI InChI=1S/C21H42O2/c1-4-7-9-11-12-13-15-16-18-20(6-3)23-21(22)19-17-14-10-8-5-2/h20H,4-19H2,1-3H3
InChIKey SNAPQCBFLCJCFP-UHFFFAOYSA-N
Molecular Weight 326.565 g/mol
SMILES CCCCCCCCCCC(CC)OC(=O)CCCCCCC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.946018