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6-Bromohexanoic acid, undecyl ester

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

6-Bromohexanoic acid, undecyl ester
SpectraBase Compound ID FuAki6DJfTJ
InChI InChI=1S/C17H33BrO2/c1-2-3-4-5-6-7-8-9-13-16-20-17(19)14-11-10-12-15-18/h2-16H2,1H3
InChIKey PSMKUXWNSBWYBS-UHFFFAOYSA-N
Mol Weight 349.4 g/mol
Molecular Formula C17H33BrO2
Exact Mass 348.166393 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 9mJNh5zCeaV
Name 6-Bromohexanoic acid, undecyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 348.166393301 u
Formula C17H33BrO2
InChI InChI=1S/C17H33BrO2/c1-2-3-4-5-6-7-8-9-13-16-20-17(19)14-11-10-12-15-18/h2-16H2,1H3
InChIKey PSMKUXWNSBWYBS-UHFFFAOYSA-N
Molecular Weight 349.353 g/mol
SMILES C(CCCCCCCCCC)OC(=O)CCCCCBr
Spectrum/Structure Validation Score (Vapor Phase IR) 0.913918