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4-Methylbenzene-1,2-dicarboxylic acid diethyl ester

View entire compound with spectra: 1 FTIR, and 1 MS (GC)

4-Methylbenzene-1,2-dicarboxylic acid diethyl ester
SpectraBase Compound ID Jap022GShT8
InChI InChI=1S/C13H16O4/c1-4-16-12(14)10-7-6-9(3)8-11(10)13(15)17-5-2/h6-8H,4-5H2,1-3H3
InChIKey VMODTUAZZAIDGU-UHFFFAOYSA-N
Mol Weight 236.27 g/mol
Molecular Formula C13H16O4
Exact Mass 236.104859 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID CgR0mfWCLsm
Name 4-Methylbenzene-1,2-dicarboxylic acid diethyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 236.104858991 u
Formula C13H16O4
InChI InChI=1S/C13H16O4/c1-4-16-12(14)10-7-6-9(3)8-11(10)13(15)17-5-2/h6-8H,4-5H2,1-3H3
InChIKey VMODTUAZZAIDGU-UHFFFAOYSA-N
Molecular Weight 236.267 g/mol
SMILES C(C=1C(C(=O)OCC)=CC(=CC1)C)(=O)OCC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.949737