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6-Bromohexanoic acid, 3-pentadecyl ester

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

6-Bromohexanoic acid, 3-pentadecyl ester
SpectraBase Compound ID EmssSQ3hfJg
InChI InChI=1S/C21H41BrO2/c1-3-5-6-7-8-9-10-11-12-14-17-20(4-2)24-21(23)18-15-13-16-19-22/h20H,3-19H2,1-2H3
InChIKey IPEJTPGPQAVUSU-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 FGB0BjFRJ2E
Name 6-Bromohexanoic acid, 3-pentadecyl 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/c1-3-5-6-7-8-9-10-11-12-14-17-20(4-2)24-21(23)18-15-13-16-19-22/h20H,3-19H2,1-2H3
InChIKey IPEJTPGPQAVUSU-UHFFFAOYSA-N
Molecular Weight 405.461 g/mol
SMILES C(CCCCC(=O)OC(CCCCCCCCCCCC)CC)Br
Spectrum/Structure Validation Score (Vapor Phase IR) 0.910869