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Ibuprofen, octadecyl ester

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

Ibuprofen, octadecyl ester
SpectraBase Compound ID JlyLKYoZwXp
InChI InChI=1S/C31H54O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-33-31(32)28(4)30-23-21-29(22-24-30)26-27(2)3/h21-24,27-28H,5-20,25-26H2,1-4H3
InChIKey YTYVKCLBZWBXLO-UHFFFAOYSA-N
Mol Weight 458.8 g/mol
Molecular Formula C31H54O2
Exact Mass 458.412381 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID LvOyUVNZT1z
Name Ibuprofen, octadecyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 458.412380977 u
Formula C31H54O2
InChI InChI=1S/C31H54O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-33-31(32)28(4)30-23-21-29(22-24-30)26-27(2)3/h21-24,27-28H,5-20,25-26H2,1-4H3
InChIKey YTYVKCLBZWBXLO-UHFFFAOYSA-N
Molecular Weight 458.771 g/mol
SMILES C1=CC(=CC=C1CC(C)C)C(C(=O)OCCCCCCCCCCCCCCCCCC)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.936848