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Valproic acid, tridecyl ester

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

Valproic acid, tridecyl ester
SpectraBase Compound ID 1xJDnp6HAmj
InChI InChI=1S/C21H42O2/c1-4-7-8-9-10-11-12-13-14-15-16-19-23-21(22)20(17-5-2)18-6-3/h20H,4-19H2,1-3H3
InChIKey UYWJRRJOFQKNAV-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 BU7LhGNF7oj
Name Valproic acid, 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/c1-4-7-8-9-10-11-12-13-14-15-16-19-23-21(22)20(17-5-2)18-6-3/h20H,4-19H2,1-3H3
InChIKey UYWJRRJOFQKNAV-UHFFFAOYSA-N
Molecular Weight 326.565 g/mol
SMILES C(=O)(OCCCCCCCCCCCCC)C(CCC)CCC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.950458