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Sebacic acid, isohexyl 3-methylbut-2-yl ester

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

Sebacic acid, isohexyl 3-methylbut-2-yl ester
SpectraBase Compound ID KEgWNCQKBCa
InChI InChI=1S/C21H40O4/c1-17(2)13-12-16-24-20(22)14-10-8-6-7-9-11-15-21(23)25-19(5)18(3)4/h17-19H,6-16H2,1-5H3
InChIKey FSNCWZMNEZKZPF-UHFFFAOYSA-N
Mol Weight 356.5 g/mol
Molecular Formula C21H40O4
Exact Mass 356.29266 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 7dlBvQAtw0n
Name Sebacic acid, isohexyl 3-methylbut-2-yl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 356.292659764 u
Formula C21H40O4
InChI InChI=1S/C21H40O4/c1-17(2)13-12-16-24-20(22)14-10-8-6-7-9-11-15-21(23)25-19(5)18(3)4/h17-19H,6-16H2,1-5H3
InChIKey FSNCWZMNEZKZPF-UHFFFAOYSA-N
Molecular Weight 356.547 g/mol
SMILES C(C(OC(C(C)C)C)=O)CCCCCCCC(OCCCC(C)C)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.868408