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6-Bromohexanoic acid, octadecyl ester

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

6-Bromohexanoic acid, octadecyl ester
SpectraBase Compound ID FZHV9ts9Bq8
InChI InChI=1S/C24H47BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27-24(26)21-18-17-19-22-25/h2-23H2,1H3
InChIKey ODPKUWCPTUSICA-UHFFFAOYSA-N
Mol Weight 447.5 g/mol
Molecular Formula C24H47BrO2
Exact Mass 446.275944 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 8gn9RM6B4Zt
Name 6-Bromohexanoic acid, octadecyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 446.275943751 u
Formula C24H47BrO2
InChI InChI=1S/C24H47BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27-24(26)21-18-17-19-22-25/h2-23H2,1H3
InChIKey ODPKUWCPTUSICA-UHFFFAOYSA-N
Molecular Weight 447.542 g/mol
SMILES C(CCBr)CCC(OCCCCCCCCCCCCCCCCCC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.961574