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3-Methyl-2-butenoic acid, hexadecyl ester

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

3-Methyl-2-butenoic acid, hexadecyl ester
SpectraBase Compound ID CifioZBXy9X
InChI InChI=1S/C21H40O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-21(22)19-20(2)3/h19H,4-18H2,1-3H3
InChIKey UMVPFPYAQWHURS-UHFFFAOYSA-N
Mol Weight 324.5 g/mol
Molecular Formula C21H40O2
Exact Mass 324.302831 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID KVzTsDdxlK8
Name 3-Methyl-2-butenoic acid, hexadecyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 324.302830526 u
Formula C21H40O2
InChI InChI=1S/C21H40O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-21(22)19-20(2)3/h19H,4-18H2,1-3H3
InChIKey UMVPFPYAQWHURS-UHFFFAOYSA-N
Molecular Weight 324.549 g/mol
SMILES CCCCCCCCCCCCCCCCOC(=O)C=C(C)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.935146