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3-(Benzoylmethyl)heptanoic acid

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

3-(Benzoylmethyl)heptanoic acid
SpectraBase Compound ID 6eG79DCmMhP
InChI InChI=1S/C15H20O3/c1-2-3-7-12(11-15(17)18)10-14(16)13-8-5-4-6-9-13/h4-6,8-9,12H,2-3,7,10-11H2,1H3,(H,17,18)
InChIKey LCCMUXGKLMEKMK-UHFFFAOYSA-N
Mol Weight 248.32 g/mol
Molecular Formula C15H20O3
Exact Mass 248.141245 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID BxME2BBXbYd
Name 3-(Benzoylmethyl)heptanoic acid
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 248.141244501 u
Formula C15H20O3
InChI InChI=1S/C15H20O3/c1-2-3-7-12(11-15(17)18)10-14(16)13-8-5-4-6-9-13/h4-6,8-9,12H,2-3,7,10-11H2,1H3,(H,17,18)
InChIKey LCCMUXGKLMEKMK-UHFFFAOYSA-N
Molecular Weight 248.322 g/mol
SMILES C(CC(CC(=O)O)CCCC)(=O)C1=CC=CC=C1
Spectrum/Structure Validation Score (Vapor Phase IR) 0.839888