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4-Methylbenzoic acid, 2-methylpentyl ester

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

4-Methylbenzoic acid, 2-methylpentyl ester
SpectraBase Compound ID 4LRHeHTLGHX
InChI InChI=1S/C14H20O2/c1-4-5-12(3)10-16-14(15)13-8-6-11(2)7-9-13/h6-9,12H,4-5,10H2,1-3H3
InChIKey AEQFYDMELOAHTJ-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 9QvQvBMhMEb
Name 4-Methylbenzoic acid, 2-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/c1-4-5-12(3)10-16-14(15)13-8-6-11(2)7-9-13/h6-9,12H,4-5,10H2,1-3H3
InChIKey AEQFYDMELOAHTJ-UHFFFAOYSA-N
Molecular Weight 220.312 g/mol
SMILES C1(=CC=C(C=C1)C)C(=O)OCC(CCC)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.885193