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6-Bromohexanoic acid, hexadecyl ester

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

6-Bromohexanoic acid, hexadecyl ester
SpectraBase Compound ID 84yKDBLSUL2
InChI InChI=1S/C22H43BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-25-22(24)19-16-15-17-20-23/h2-21H2,1H3
InChIKey VBZAKXCCKPTWRS-UHFFFAOYSA-N
Mol Weight 419.5 g/mol
Molecular Formula C22H43BrO2
Exact Mass 418.244644 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID GrhDbUfqdKy
Name 6-Bromohexanoic acid, hexadecyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 418.244643623 u
Formula C22H43BrO2
InChI InChI=1S/C22H43BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-25-22(24)19-16-15-17-20-23/h2-21H2,1H3
InChIKey VBZAKXCCKPTWRS-UHFFFAOYSA-N
Molecular Weight 419.488 g/mol
SMILES C(CCBr)CCC(=O)OCCCCCCCCCCCCCCCC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.953788