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2-[2-(3,4-Dimethoxyphenyl)-2-keto-ethyl]benzoic acid

View entire compound with spectra: 1 NMR, 1 FTIR, and 3 MS (GC)

2-[2-(3,4-Dimethoxyphenyl)-2-keto-ethyl]benzoic acid
SpectraBase Compound ID AsXBkfdBdvA
InChI InChI=1S/C17H16O5/c1-21-15-8-7-12(10-16(15)22-2)14(18)9-11-5-3-4-6-13(11)17(19)20/h3-8,10H,9H2,1-2H3,(H,19,20)
InChIKey BIVIPLJTXAOXML-UHFFFAOYSA-N
Mol Weight 300.31 g/mol
Molecular Formula C17H16O5
Exact Mass 300.099774 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 6KhQhZBZnCL
Name 2-[2-(3,4-Dimethoxyphenyl)-2-keto-ethyl]benzoic acid
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 300.099773610 u
Formula C17H16O5
InChI InChI=1S/C17H16O5/c1-21-15-8-7-12(10-16(15)22-2)14(18)9-11-5-3-4-6-13(11)17(19)20/h3-8,10H,9H2,1-2H3,(H,19,20)
InChIKey BIVIPLJTXAOXML-UHFFFAOYSA-N
SMILES C=1C=C(C(C(=O)O)=CC1)CC(C1=CC(=C(C=C1)OC)OC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.941085