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4-Bromobenzoic acid, heptadecyl ester

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4-Bromobenzoic acid, heptadecyl ester
SpectraBase Compound ID 4HUPnlqCf15
InChI InChI=1S/C24H39BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-27-24(26)22-17-19-23(25)20-18-22/h17-20H,2-16,21H2,1H3
InChIKey NUGUXXYQHSRIGT-UHFFFAOYSA-N
Mol Weight 439.5 g/mol
Molecular Formula C24H39BrO2
Exact Mass 438.213343 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID LTQyVNptzvd
Name 4-Bromobenzoic acid, heptadecyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 438.213343494 u
Formula C24H39BrO2
InChI InChI=1S/C24H39BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-27-24(26)22-17-19-23(25)20-18-22/h17-20H,2-16,21H2,1H3
InChIKey NUGUXXYQHSRIGT-UHFFFAOYSA-N
Molecular Weight 439.478 g/mol
SMILES C(CCCCCCCCCCCC)CCCCOC(=O)C1=CC=C(C=C1)Br
Spectrum/Structure Validation Score (Vapor Phase IR) 0.913089