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4-Ethylbenzoic acid, 2-ethoxyethyl ester

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

4-Ethylbenzoic acid, 2-ethoxyethyl ester
SpectraBase Compound ID 1nq0wrVIrhy
InChI InChI=1S/C13H18O3/c1-3-11-5-7-12(8-6-11)13(14)16-10-9-15-4-2/h5-8H,3-4,9-10H2,1-2H3
InChIKey GNSBWXDRNLXTBA-UHFFFAOYSA-N
Mol Weight 222.28 g/mol
Molecular Formula C13H18O3
Exact Mass 222.125594 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 6KaIXHWptP4
Name 4-Ethylbenzoic acid, 2-ethoxyethyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 222.125594437 u
Formula C13H18O3
InChI InChI=1S/C13H18O3/c1-3-11-5-7-12(8-6-11)13(14)16-10-9-15-4-2/h5-8H,3-4,9-10H2,1-2H3
InChIKey GNSBWXDRNLXTBA-UHFFFAOYSA-N
Molecular Weight 222.284 g/mol
SMILES C(C1=CC=C(C=C1)CC)(OCCOCC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.931382