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Sebacic acid, 4-methylbenzyl propyl ester

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

Sebacic acid, 4-methylbenzyl propyl ester
SpectraBase Compound ID JT25aCTzxjj
InChI InChI=1S/C21H32O4/c1-3-16-24-20(22)10-8-6-4-5-7-9-11-21(23)25-17-19-14-12-18(2)13-15-19/h12-15H,3-11,16-17H2,1-2H3
InChIKey RMYDHHLQWRQUOQ-UHFFFAOYSA-N
Mol Weight 348.5 g/mol
Molecular Formula C21H32O4
Exact Mass 348.23006 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID IbueWfJQAKt
Name Sebacic acid, 4-methylbenzyl propyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 348.230059506 u
Formula C21H32O4
InChI InChI=1S/C21H32O4/c1-3-16-24-20(22)10-8-6-4-5-7-9-11-21(23)25-17-19-14-12-18(2)13-15-19/h12-15H,3-11,16-17H2,1-2H3
InChIKey RMYDHHLQWRQUOQ-UHFFFAOYSA-N
Molecular Weight 348.483 g/mol
SMILES C(CCCCCCC(OCCC)=O)CC(OCC=1C=CC(=CC1)C)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.972552