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Heptanoic acid, 6-oxo-, phenyl ester

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

Heptanoic acid, 6-oxo-, phenyl ester
SpectraBase Compound ID FkeMCSkFH6V
InChI InChI=1S/C13H16O3/c1-11(14)7-5-6-10-13(15)16-12-8-3-2-4-9-12/h2-4,8-9H,5-7,10H2,1H3
InChIKey NTXHLCNEZRVTJK-UHFFFAOYSA-N
Mol Weight 220.27 g/mol
Molecular Formula C13H16O3
Exact Mass 220.109944 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 6G40QtkAald
Name Heptanoic acid, 6-oxo-, phenyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 220.109944372 u
Formula C13H16O3
InChI InChI=1S/C13H16O3/c1-11(14)7-5-6-10-13(15)16-12-8-3-2-4-9-12/h2-4,8-9H,5-7,10H2,1H3
InChIKey NTXHLCNEZRVTJK-UHFFFAOYSA-N
Molecular Weight 220.268 g/mol
SMILES C1=CC(OC(=O)CCCCC(C)=O)=CC=C1
Spectrum/Structure Validation Score (Vapor Phase IR) 0.961412