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Methyl 2-benzylidene-5-oxohexanoate

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

Methyl 2-benzylidene-5-oxohexanoate
SpectraBase Compound ID 9SPFGMtP9bB
InChI InChI=1S/C14H16O3/c1-11(15)8-9-13(14(16)17-2)10-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3/b13-10-
InChIKey ALEPQALCVBFYKV-RAXLEYEMSA-N
Mol Weight 232.28 g/mol
Molecular Formula C14H16O3
Exact Mass 232.109944 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID FM4Au7tnrpf
Name Methyl 2-benzylidene-5-oxohexanoate
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 232.109944372 u
Formula C14H16O3
InChI InChI=1S/C14H16O3/c1-11(15)8-9-13(14(16)17-2)10-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3/b13-10-
InChIKey ALEPQALCVBFYKV-RAXLEYEMSA-N
Molecular Weight 232.279 g/mol
SMILES C(\C(=C/C=1C=CC=CC1)CCC(=O)C)(=O)OC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.972684