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Ibuprofen, hexadecyl ester

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

Ibuprofen, hexadecyl ester
SpectraBase Compound ID ITF1OQSShSG
InChI InChI=1S/C29H50O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-31-29(30)26(4)28-21-19-27(20-22-28)24-25(2)3/h19-22,25-26H,5-18,23-24H2,1-4H3
InChIKey ZFCLAIYDFMXKCX-UHFFFAOYSA-N
Mol Weight 430.7 g/mol
Molecular Formula C29H50O2
Exact Mass 430.381081 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID IcKxAeiDXv0
Name Ibuprofen, hexadecyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 430.381080848 u
Formula C29H50O2
InChI InChI=1S/C29H50O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-31-29(30)26(4)28-21-19-27(20-22-28)24-25(2)3/h19-22,25-26H,5-18,23-24H2,1-4H3
InChIKey ZFCLAIYDFMXKCX-UHFFFAOYSA-N
Molecular Weight 430.717 g/mol
SMILES C1=CC(=CC=C1CC(C)C)C(C(=O)OCCCCCCCCCCCCCCCC)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.929256