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Valproic acid, heptadecyl ester

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

Valproic acid, heptadecyl ester
SpectraBase Compound ID 7PMfHbDPw3N
InChI InChI=1S/C25H50O2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27-25(26)24(21-5-2)22-6-3/h24H,4-23H2,1-3H3
InChIKey PJANUBBCLXVOCO-UHFFFAOYSA-N
Mol Weight 382.7 g/mol
Molecular Formula C25H50O2
Exact Mass 382.381081 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 3HgaQpe7xDx
Name Valproic acid, heptadecyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 382.381080848 u
Formula C25H50O2
InChI InChI=1S/C25H50O2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27-25(26)24(21-5-2)22-6-3/h24H,4-23H2,1-3H3
InChIKey PJANUBBCLXVOCO-UHFFFAOYSA-N
Molecular Weight 382.673 g/mol
SMILES C(=O)(OCCCCCCCCCCCCCCCCC)C(CCC)CCC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.96596