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p-Toluic acid, 4-methylpentyl ester

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

p-Toluic acid, 4-methylpentyl ester
SpectraBase Compound ID 6iYLxSn5p6w
InChI InChI=1S/C14H20O2/c1-11(2)5-4-10-16-14(15)13-8-6-12(3)7-9-13/h6-9,11H,4-5,10H2,1-3H3
InChIKey VLJKHSWZRVLUMG-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 2UbbW9h1Chk
Name p-Toluic acid, 4-methylpentyl 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/c1-11(2)5-4-10-16-14(15)13-8-6-12(3)7-9-13/h6-9,11H,4-5,10H2,1-3H3
InChIKey VLJKHSWZRVLUMG-UHFFFAOYSA-N
Molecular Weight 220.312 g/mol
SMILES C(OC(C1=CC=C(C=C1)C)=O)CCC(C)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.820076