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Benzoic acid, 4-pentyloxy-, methyl ester

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

Benzoic acid, 4-pentyloxy-, methyl ester
SpectraBase Compound ID BNQ2RUTZWfw
InChI InChI=1S/C13H18O3/c1-3-4-5-10-16-12-8-6-11(7-9-12)13(14)15-2/h6-9H,3-5,10H2,1-2H3
InChIKey PMQWMUPLNBYIBS-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 LYSagPJdHQT
Name Benzoic acid, 4-pentyloxy-, methyl 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/c1-3-4-5-10-16-12-8-6-11(7-9-12)13(14)15-2/h6-9H,3-5,10H2,1-2H3
InChIKey PMQWMUPLNBYIBS-UHFFFAOYSA-N
Molecular Weight 222.284 g/mol
SMILES C1=CC(=CC=C1C(OC)=O)OCCCCC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.964783