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2-Butenedioic acid, 2-methyl-, 1-ethyl 4-methyl ester, (E)-

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

2-Butenedioic acid, 2-methyl-, 1-ethyl 4-methyl ester, (E)-
SpectraBase Compound ID 7aPIoYizM2o
InChI InChI=1S/C8H12O4/c1-4-12-8(10)6(2)5-7(9)11-3/h5H,4H2,1-3H3/b6-5+
InChIKey KBBZAZQSDNZZRC-AATRIKPKSA-N
Mol Weight 172.18 g/mol
Molecular Formula C8H12O4
Exact Mass 172.073559 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID E2zvA1FTc1x
Name 2-Butenedioic acid, 2-methyl-, 1-ethyl 4-methyl ester, (E)-
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 172.073558862 u
Formula C8H12O4
InChI InChI=1S/C8H12O4/c1-4-12-8(10)6(2)5-7(9)11-3/h5H,4H2,1-3H3/b6-5+
InChIKey KBBZAZQSDNZZRC-AATRIKPKSA-N
Molecular Weight 172.180 g/mol
SMILES C(\C=C\(C(=O)OCC)C)(=O)OC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.95999