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4-Bromobutanoic acid, heptadecyl ester

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

4-Bromobutanoic acid, heptadecyl ester
SpectraBase Compound ID 6zhoPFk8Q70
InChI InChI=1S/C21H41BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24-21(23)18-17-19-22/h2-20H2,1H3
InChIKey WTIANGVCECWDSN-UHFFFAOYSA-N
Mol Weight 405.5 g/mol
Molecular Formula C21H41BrO2
Exact Mass 404.228994 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 4Y2gbGthZec
Name 4-Bromobutanoic acid, heptadecyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 404.228993558 u
Formula C21H41BrO2
InChI InChI=1S/C21H41BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24-21(23)18-17-19-22/h2-20H2,1H3
InChIKey WTIANGVCECWDSN-UHFFFAOYSA-N
Molecular Weight 405.461 g/mol
SMILES CCCCCCCCCCCCCCCCCOC(=O)CCCBr
Spectrum/Structure Validation Score (Vapor Phase IR) 0.951613