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4-oxo-4-Phenylbutyric acid, octadecyl ester

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

4-oxo-4-Phenylbutyric acid, octadecyl ester
SpectraBase Compound ID 69zQzW4JJVQ
InChI InChI=1S/C28H46O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25-31-28(30)24-23-27(29)26-21-18-17-19-22-26/h17-19,21-22H,2-16,20,23-25H2,1H3
InChIKey UWDBGFVEELSFOH-UHFFFAOYSA-N
Mol Weight 430.7 g/mol
Molecular Formula C28H46O3
Exact Mass 430.344695 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 3GcDGiukqpF
Name 4-oxo-4-Phenylbutyric acid, octadecyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 430.344695338 u
Formula C28H46O3
InChI InChI=1S/C28H46O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25-31-28(30)24-23-27(29)26-21-18-17-19-22-26/h17-19,21-22H,2-16,20,23-25H2,1H3
InChIKey UWDBGFVEELSFOH-UHFFFAOYSA-N
Molecular Weight 430.673 g/mol
SMILES C(C(OCCCCCCCCCCCCCCCCCC)=O)CC(C=1C=CC=CC1)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.932358