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Benzoic acid, 4-propyloxy-, propyl ester

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

Benzoic acid, 4-propyloxy-, propyl ester
SpectraBase Compound ID 9B82NiukIBw
InChI InChI=1S/C13H18O3/c1-3-9-15-12-7-5-11(6-8-12)13(14)16-10-4-2/h5-8H,3-4,9-10H2,1-2H3
InChIKey RKEYLLYLYHXCST-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 I7FQ7nDE6JA
Name Benzoic acid, 4-propyloxy-, propyl 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/c1-3-9-15-12-7-5-11(6-8-12)13(14)16-10-4-2/h5-8H,3-4,9-10H2,1-2H3
InChIKey RKEYLLYLYHXCST-UHFFFAOYSA-N
Molecular Weight 222.284 g/mol
SMILES C1=CC(=CC=C1C(OCCC)=O)OCCC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.884354