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3-Heptenoic acid, 4,6-dimethyl-5-oxo-, methyl ester, (E)-

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

3-Heptenoic acid, 4,6-dimethyl-5-oxo-, methyl ester, (E)-
SpectraBase Compound ID 18cbUIN7poV
InChI InChI=1S/C10H16O3/c1-7(2)10(12)8(3)5-6-9(11)13-4/h5,7H,6H2,1-4H3/b8-5+
InChIKey KLKSCOLWQVUDHI-VMPITWQZSA-N
Mol Weight 184.23 g/mol
Molecular Formula C10H16O3
Exact Mass 184.109944 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 97NaNLOoyNA
Name 3-Heptenoic acid, 4,6-dimethyl-5-oxo-, methyl ester, (E)-
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 184.109944372 u
Formula C10H16O3
InChI InChI=1S/C10H16O3/c1-7(2)10(12)8(3)5-6-9(11)13-4/h5,7H,6H2,1-4H3/b8-5+
InChIKey KLKSCOLWQVUDHI-VMPITWQZSA-N
Molecular Weight 184.235 g/mol
SMILES C(\C(=C\CC(=O)OC)C)(=O)C(C)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.915085