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Methyl 2-methyl-3-(octadecylthio)-3-oxopropanoate

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

Methyl 2-methyl-3-(octadecylthio)-3-oxopropanoate
SpectraBase Compound ID 5qnlWnrI7YA
InChI InChI=1S/C23H44O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-23(25)21(2)22(24)26-3/h21H,4-20H2,1-3H3
InChIKey YASRPPRAGKNMAL-UHFFFAOYSA-N
Mol Weight 400.7 g/mol
Molecular Formula C23H44O3S
Exact Mass 400.301116 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID Cy2MTmWQo2Y
Name Methyl 2-methyl-3-(octadecylthio)-3-oxopropanoate
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 400.301116448 u
Formula C23H44O3S
InChI InChI=1S/C23H44O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-23(25)21(2)22(24)26-3/h21H,4-20H2,1-3H3
InChIKey YASRPPRAGKNMAL-UHFFFAOYSA-N
Molecular Weight 400.662 g/mol
SMILES C(C(=O)SCCCCCCCCCCCCCCCCCC)(C(=O)OC)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.872883