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3-Methyl-2-butenoic acid, heptadecyl ester

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

3-Methyl-2-butenoic acid, heptadecyl ester
SpectraBase Compound ID DrI2yLY2lJe
InChI InChI=1S/C22H42O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-22(23)20-21(2)3/h20H,4-19H2,1-3H3
InChIKey MLHNCTAKQINLDG-UHFFFAOYSA-N
Mol Weight 338.6 g/mol
Molecular Formula C22H42O2
Exact Mass 338.318481 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID BSdmriGwSeI
Name 3-Methyl-2-butenoic acid, heptadecyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 338.318480590 u
Formula C22H42O2
InChI InChI=1S/C22H42O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-22(23)20-21(2)3/h20H,4-19H2,1-3H3
InChIKey MLHNCTAKQINLDG-UHFFFAOYSA-N
Molecular Weight 338.576 g/mol
SMILES C(CCCCCCCCCCCC)CCCCOC(=O)C=C(C)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.947403