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4,6-Octadienoic acid, 2-acetyl-2-methyl-, ethyl ester

View entire compound with spectra: 1 FTIR, and 2 MS (GC)

4,6-Octadienoic acid, 2-acetyl-2-methyl-, ethyl ester
SpectraBase Compound ID 5odWVJJED4z
InChI InChI=1S/C13H20O3/c1-5-7-8-9-10-13(4,11(3)14)12(15)16-6-2/h5,7-9H,6,10H2,1-4H3/b7-5+,9-8+
InChIKey OCDJXTPFLMMWKG-ZIRGRKGMSA-N
Mol Weight 224.3 g/mol
Molecular Formula C13H20O3
Exact Mass 224.141245 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID DwHYbchzeRM
Name 4,6-Octadienoic acid, 2-acetyl-2-methyl-, ethyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 224.141244501 u
Formula C13H20O3
InChI InChI=1S/C13H20O3/c1-5-7-8-9-10-13(4,11(3)14)12(15)16-6-2/h5,7-9H,6,10H2,1-4H3/b7-5+,9-8+
InChIKey OCDJXTPFLMMWKG-ZIRGRKGMSA-N
Molecular Weight 224.300 g/mol
SMILES CC(C\C=C\C=C\C)(C(=O)C)C(OCC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.969634