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Ibuprofen, tetradecyl ester

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

Ibuprofen, tetradecyl ester
SpectraBase Compound ID 70mwDwbnTR
InChI InChI=1S/C27H46O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-21-29-27(28)24(4)26-19-17-25(18-20-26)22-23(2)3/h17-20,23-24H,5-16,21-22H2,1-4H3
InChIKey NXSBXGGCVHHBSY-UHFFFAOYSA-N
Mol Weight 402.7 g/mol
Molecular Formula C27H46O2
Exact Mass 402.349781 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID AOdZaurzSgv
Name Ibuprofen, tetradecyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 402.349780719 u
Formula C27H46O2
InChI InChI=1S/C27H46O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-21-29-27(28)24(4)26-19-17-25(18-20-26)22-23(2)3/h17-20,23-24H,5-16,21-22H2,1-4H3
InChIKey NXSBXGGCVHHBSY-UHFFFAOYSA-N
Molecular Weight 402.663 g/mol
SMILES C1=CC(=CC=C1CC(C)C)C(C(=O)OCCCCCCCCCCCCCC)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.904021