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Benzenepropanoic acid, pentyl ester

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

Benzenepropanoic acid, pentyl ester
SpectraBase Compound ID 9YZQtlyGqTT
InChI InChI=1S/C14H20O2/c1-2-3-7-12-16-14(15)11-10-13-8-5-4-6-9-13/h4-6,8-9H,2-3,7,10-12H2,1H3
InChIKey ZCOWYOGEJLZCOM-UHFFFAOYSA-N
Mol Weight 220.31 g/mol
Molecular Formula C14H20O2
Exact Mass 220.14633 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 5QMx4pX8Glj
Name Benzenepropanoic acid, pentyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 220.146329882 u
Formula C14H20O2
InChI InChI=1S/C14H20O2/c1-2-3-7-12-16-14(15)11-10-13-8-5-4-6-9-13/h4-6,8-9H,2-3,7,10-12H2,1H3
InChIKey ZCOWYOGEJLZCOM-UHFFFAOYSA-N
Molecular Weight 220.312 g/mol
SMILES C1=CC(CCC(OCCCCC)=O)=CC=C1
Spectrum/Structure Validation Score (Vapor Phase IR) 0.932454