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Ibuprofen, heptadecyl ester

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

Ibuprofen, heptadecyl ester
SpectraBase Compound ID FpPPyZQQC2Y
InChI InChI=1S/C30H52O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-32-30(31)27(4)29-22-20-28(21-23-29)25-26(2)3/h20-23,26-27H,5-19,24-25H2,1-4H3
InChIKey CZJRTYJMXKJDGM-UHFFFAOYSA-N
Mol Weight 444.7 g/mol
Molecular Formula C30H52O2
Exact Mass 444.396731 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID LINy6JFLKfF
Name Ibuprofen, heptadecyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 444.396730912 u
Formula C30H52O2
InChI InChI=1S/C30H52O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-32-30(31)27(4)29-22-20-28(21-23-29)25-26(2)3/h20-23,26-27H,5-19,24-25H2,1-4H3
InChIKey CZJRTYJMXKJDGM-UHFFFAOYSA-N
Molecular Weight 444.744 g/mol
SMILES C1=CC(=CC=C1CC(C)C)C(C(=O)OCCCCCCCCCCCCCCCCC)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.921092