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Sebacic acid, 2-methylbutyl pentyl ester

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

Sebacic acid, 2-methylbutyl pentyl ester
SpectraBase Compound ID 5YFTk7KG2En
InChI InChI=1S/C20H38O4/c1-4-6-13-16-23-19(21)14-11-9-7-8-10-12-15-20(22)24-17-18(3)5-2/h18H,4-17H2,1-3H3
InChIKey RYRFDXADXIXTBD-UHFFFAOYSA-N
Mol Weight 342.5 g/mol
Molecular Formula C20H38O4
Exact Mass 342.27701 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID HVooSNWXGDJ
Name Sebacic acid, 2-methylbutyl pentyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 342.277009700 u
Formula C20H38O4
InChI InChI=1S/C20H38O4/c1-4-6-13-16-23-19(21)14-11-9-7-8-10-12-15-20(22)24-17-18(3)5-2/h18H,4-17H2,1-3H3
InChIKey RYRFDXADXIXTBD-UHFFFAOYSA-N
Molecular Weight 342.520 g/mol
SMILES C(CCCCCC(OCC(C)CC)=O)CCC(OCCCCC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.960662