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4-oxo-4-Phenylbutyric acid, hexadecyl ester

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

4-oxo-4-Phenylbutyric acid, hexadecyl ester
SpectraBase Compound ID 1KmcHFk36tZ
InChI InChI=1S/C26H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23-29-26(28)22-21-25(27)24-19-16-15-17-20-24/h15-17,19-20H,2-14,18,21-23H2,1H3
InChIKey KWBZBSHTLNLUQR-UHFFFAOYSA-N
Mol Weight 402.6 g/mol
Molecular Formula C26H42O3
Exact Mass 402.313395 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID IvyII2ediD7
Name 4-oxo-4-Phenylbutyric acid, hexadecyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 402.313395209 u
Formula C26H42O3
InChI InChI=1S/C26H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23-29-26(28)22-21-25(27)24-19-16-15-17-20-24/h15-17,19-20H,2-14,18,21-23H2,1H3
InChIKey KWBZBSHTLNLUQR-UHFFFAOYSA-N
Molecular Weight 402.619 g/mol
SMILES C(C(OCCCCCCCCCCCCCCCC)=O)CC(C=1C=CC=CC1)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.934917