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4-Bromobutanoic acid, tetradecyl ester

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

4-Bromobutanoic acid, tetradecyl ester
SpectraBase Compound ID HkXliIojt5e
InChI InChI=1S/C18H35BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-21-18(20)15-14-16-19/h2-17H2,1H3
InChIKey FDRKJPUJNZYNFS-UHFFFAOYSA-N
Mol Weight 363.4 g/mol
Molecular Formula C18H35BrO2
Exact Mass 362.182043 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID BGkkpQkdHaG
Name 4-Bromobutanoic acid, tetradecyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 362.182043365 u
Formula C18H35BrO2
InChI InChI=1S/C18H35BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-21-18(20)15-14-16-19/h2-17H2,1H3
InChIKey FDRKJPUJNZYNFS-UHFFFAOYSA-N
Molecular Weight 363.380 g/mol
SMILES C(CCC(OCCCCCCCCCCCCCC)=O)Br
Spectrum/Structure Validation Score (Vapor Phase IR) 0.910136