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Benzenepropanoic acid, hexyl ester

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

Benzenepropanoic acid, hexyl ester
SpectraBase Compound ID KreGIAb95kH
InChI InChI=1S/C15H22O2/c1-2-3-4-8-13-17-15(16)12-11-14-9-6-5-7-10-14/h5-7,9-10H,2-4,8,11-13H2,1H3
InChIKey QEZQCYPWLDTKCO-UHFFFAOYSA-N
Mol Weight 234.34 g/mol
Molecular Formula C15H22O2
Exact Mass 234.16198 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 6h0NQM86uNv
Name Benzenepropanoic acid, hexyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 234.161979946 u
Formula C15H22O2
InChI InChI=1S/C15H22O2/c1-2-3-4-8-13-17-15(16)12-11-14-9-6-5-7-10-14/h5-7,9-10H,2-4,8,11-13H2,1H3
InChIKey QEZQCYPWLDTKCO-UHFFFAOYSA-N
Molecular Weight 234.339 g/mol
SMILES C1=CC(CCC(OCCCCCC)=O)=CC=C1
Spectrum/Structure Validation Score (Vapor Phase IR) 0.926013