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4-Bromobutanoic acid, 4-hexadecyl ester

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

4-Bromobutanoic acid, 4-hexadecyl ester
SpectraBase Compound ID 2ZKbvP6LvsD
InChI InChI=1S/C20H39BrO2/c1-3-5-6-7-8-9-10-11-12-13-16-19(15-4-2)23-20(22)17-14-18-21/h19H,3-18H2,1-2H3
InChIKey KZKYHVPLCNUZFW-UHFFFAOYSA-N
Mol Weight 391.4 g/mol
Molecular Formula C20H39BrO2
Exact Mass 390.213343 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID LLVUZgeuefT
Name 4-Bromobutanoic acid, 4-hexadecyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 390.213343494 u
Formula C20H39BrO2
InChI InChI=1S/C20H39BrO2/c1-3-5-6-7-8-9-10-11-12-13-16-19(15-4-2)23-20(22)17-14-18-21/h19H,3-18H2,1-2H3
InChIKey KZKYHVPLCNUZFW-UHFFFAOYSA-N
Molecular Weight 391.434 g/mol
SMILES CCCCCCCCCCCCC(CCC)OC(CCCBr)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.885483