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Sebacic acid, isohexyl pent-4-en-2-yl ester
SpectraBase Compound ID Djopb8qjHuc
InChI InChI=1S/C21H38O4/c1-5-13-19(4)25-21(23)16-11-9-7-6-8-10-15-20(22)24-17-12-14-18(2)3/h5,18-19H,1,6-17H2,2-4H3
InChIKey KQUSCIUECLIXIX-UHFFFAOYSA-N
Mol Weight 354.5 g/mol
Molecular Formula C21H38O4
Exact Mass 354.27701 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 1bdnhvFrUH9
Name Sebacic acid, isohexyl pent-4-en-2-yl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 354.277009700 u
Formula C21H38O4
InChI InChI=1S/C21H38O4/c1-5-13-19(4)25-21(23)16-11-9-7-6-8-10-15-20(22)24-17-12-14-18(2)3/h5,18-19H,1,6-17H2,2-4H3
InChIKey KQUSCIUECLIXIX-UHFFFAOYSA-N
Molecular Weight 354.531 g/mol
SMILES C(CCC(OC(C)CC=C)=O)CCCCCC(OCCCC(C)C)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.880152