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Sebacic acid, 4-octyl pentyl ester

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

Sebacic acid, 4-octyl pentyl ester
SpectraBase Compound ID 6GLtWj3RfvA
InChI InChI=1S/C23H44O4/c1-4-7-15-20-26-22(24)18-13-11-9-10-12-14-19-23(25)27-21(16-6-3)17-8-5-2/h21H,4-20H2,1-3H3
InChIKey NXDFWMDBFBMSBM-UHFFFAOYSA-N
Mol Weight 384.6 g/mol
Molecular Formula C23H44O4
Exact Mass 384.32396 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID JnBLzfXit8C
Name Sebacic acid, 4-octyl pentyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 384.323959893 u
Formula C23H44O4
InChI InChI=1S/C23H44O4/c1-4-7-15-20-26-22(24)18-13-11-9-10-12-14-19-23(25)27-21(16-6-3)17-8-5-2/h21H,4-20H2,1-3H3
InChIKey NXDFWMDBFBMSBM-UHFFFAOYSA-N
Molecular Weight 384.601 g/mol
SMILES C(CCCCCCC(OC(CCCC)CCC)=O)CC(OCCCCC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.976479