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5-Bromovaleric acid, 4-hexadecyl ester

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

5-Bromovaleric acid, 4-hexadecyl ester
SpectraBase Compound ID J6X83BXqRlN
InChI InChI=1S/C21H41BrO2/c1-3-5-6-7-8-9-10-11-12-13-17-20(16-4-2)24-21(23)18-14-15-19-22/h20H,3-19H2,1-2H3
InChIKey DBFLPCQSFPWVRL-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 DqZ1LLdoUXd
Name 5-Bromovaleric acid, 4-hexadecyl 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/c1-3-5-6-7-8-9-10-11-12-13-17-20(16-4-2)24-21(23)18-14-15-19-22/h20H,3-19H2,1-2H3
InChIKey DBFLPCQSFPWVRL-UHFFFAOYSA-N
Molecular Weight 405.461 g/mol
SMILES CCCC(OC(CCCCBr)=O)CCCCCCCCCCCC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.887475