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Benzoic acid, 4-tert-butyl-, pentadecyl ester

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

Benzoic acid, 4-tert-butyl-, pentadecyl ester
SpectraBase Compound ID CtVABgEDaIq
InChI InChI=1S/C26H44O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22-28-25(27)23-18-20-24(21-19-23)26(2,3)4/h18-21H,5-17,22H2,1-4H3
InChIKey VWYKFDOLYZLSLQ-UHFFFAOYSA-N
Mol Weight 388.6 g/mol
Molecular Formula C26H44O2
Exact Mass 388.334131 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID KUVLlAjAyUl
Name Benzoic acid, 4-tert-butyl-, pentadecyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 388.334130655 u
Formula C26H44O2
InChI InChI=1S/C26H44O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22-28-25(27)23-18-20-24(21-19-23)26(2,3)4/h18-21H,5-17,22H2,1-4H3
InChIKey VWYKFDOLYZLSLQ-UHFFFAOYSA-N
Molecular Weight 388.636 g/mol
SMILES C(=O)(OCCCCCCCCCCCCCCC)C=1C=CC(=CC1)C(C)(C)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.866736