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Butanedioic acid, mono(3,4-dimethylphenyl) ester

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

Butanedioic acid, mono(3,4-dimethylphenyl) ester
SpectraBase Compound ID FN8YFQORoNz
InChI InChI=1S/C12H14O4/c1-8-3-4-10(7-9(8)2)16-12(15)6-5-11(13)14/h3-4,7H,5-6H2,1-2H3,(H,13,14)
InChIKey PNSKMJTZCYXFRS-UHFFFAOYSA-N
Mol Weight 222.24 g/mol
Molecular Formula C12H14O4
Exact Mass 222.089209 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 2rPiXdvWeSN
Name Butanedioic acid, mono(3,4-dimethylphenyl) ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 222.089208927 u
Formula C12H14O4
InChI InChI=1S/C12H14O4/c1-8-3-4-10(7-9(8)2)16-12(15)6-5-11(13)14/h3-4,7H,5-6H2,1-2H3,(H,13,14)
InChIKey PNSKMJTZCYXFRS-UHFFFAOYSA-N
Molecular Weight 222.240 g/mol
SMILES CC1=CC=C(C=C1C)OC(=O)CCC(O)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.953672