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4-oxo-4-Phenylbutyric acid, dodecyl ester

View entire compound with spectra: 1 NMR, and 1 FTIR

4-oxo-4-Phenylbutyric acid, dodecyl ester
SpectraBase Compound ID 1f5LGcFcVy1
InChI InChI=1S/C22H34O3/c1-2-3-4-5-6-7-8-9-10-14-19-25-22(24)18-17-21(23)20-15-12-11-13-16-20/h11-13,15-16H,2-10,14,17-19H2,1H3
InChIKey WKJVPKOOWRIVEY-UHFFFAOYSA-N
Mol Weight 346.5 g/mol
Molecular Formula C22H34O3
Exact Mass 346.250795 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 2HajUwmXZgv
Name 4-oxo-4-Phenylbutyric acid, dodecyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 346.250794952 u
Formula C22H34O3
InChI InChI=1S/C22H34O3/c1-2-3-4-5-6-7-8-9-10-14-19-25-22(24)18-17-21(23)20-15-12-11-13-16-20/h11-13,15-16H,2-10,14,17-19H2,1H3
InChIKey WKJVPKOOWRIVEY-UHFFFAOYSA-N
Molecular Weight 346.511 g/mol
SMILES C(C(OCCCCCCCCCCCC)=O)CC(C=1C=CC=CC1)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.929357