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Methyl 8-methyl-3-oxoicosanoate

View entire compound with spectra: 1 NMR, 1 FTIR, and 1 MS (GC)

Methyl 8-methyl-3-oxoicosanoate
SpectraBase Compound ID GWqc0Xq0CCe
InChI InChI=1S/C22H42O3/c1-4-5-6-7-8-9-10-11-12-13-16-20(2)17-14-15-18-21(23)19-22(24)25-3/h20H,4-19H2,1-3H3
InChIKey IIIBDYBAUDVXIG-UHFFFAOYSA-N
Mol Weight 354.6 g/mol
Molecular Formula C22H42O3
Exact Mass 354.313395 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 99ZWblkUSgO
Name Methyl 8-methyl-3-oxoicosanoate
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 354.313395209 u
Formula C22H42O3
InChI InChI=1S/C22H42O3/c1-4-5-6-7-8-9-10-11-12-13-16-20(2)17-14-15-18-21(23)19-22(24)25-3/h20H,4-19H2,1-3H3
InChIKey IIIBDYBAUDVXIG-UHFFFAOYSA-N
Molecular Weight 354.575 g/mol
SMILES C(CC(CCCCC(CCCCCCCCCCCC)C)=O)(=O)OC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.918567