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m-Toluic acid, 2-ethylhexyl ester

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

m-Toluic acid, 2-ethylhexyl ester
SpectraBase Compound ID JX0Ool1NmAt
InChI InChI=1S/C16H24O2/c1-4-6-9-14(5-2)12-18-16(17)15-10-7-8-13(3)11-15/h7-8,10-11,14H,4-6,9,12H2,1-3H3
InChIKey FFYKMINFEGZHCA-UHFFFAOYSA-N
Mol Weight 248.37 g/mol
Molecular Formula C16H24O2
Exact Mass 248.17763 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID L9RrgExbU1P
Name m-Toluic acid, 2-ethylhexyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 248.177630011 u
Formula C16H24O2
InChI InChI=1S/C16H24O2/c1-4-6-9-14(5-2)12-18-16(17)15-10-7-8-13(3)11-15/h7-8,10-11,14H,4-6,9,12H2,1-3H3
InChIKey FFYKMINFEGZHCA-UHFFFAOYSA-N
Molecular Weight 248.366 g/mol
SMILES C(OC(C1=CC=CC(=C1)C)=O)C(CCCC)CC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.846619