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m-Toluic acid, 5-tetradecyl ester

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

m-Toluic acid, 5-tetradecyl ester
SpectraBase Compound ID BR9IqsUAjq8
InChI InChI=1S/C22H36O2/c1-4-6-8-9-10-11-12-17-21(16-7-5-2)24-22(23)20-15-13-14-19(3)18-20/h13-15,18,21H,4-12,16-17H2,1-3H3
InChIKey HDYMMJBHQDZTFQ-UHFFFAOYSA-N
Mol Weight 332.5 g/mol
Molecular Formula C22H36O2
Exact Mass 332.27153 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID HpZFQxhBLyS
Name m-Toluic acid, 5-tetradecyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 332.271530397 u
Formula C22H36O2
InChI InChI=1S/C22H36O2/c1-4-6-8-9-10-11-12-17-21(16-7-5-2)24-22(23)20-15-13-14-19(3)18-20/h13-15,18,21H,4-12,16-17H2,1-3H3
InChIKey HDYMMJBHQDZTFQ-UHFFFAOYSA-N
Molecular Weight 332.528 g/mol
SMILES C1=C(C=C(C=C1)C(OC(CCCCCCCCC)CCCC)=O)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.90568