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Sebacic acid, isobutyl 2-propylpentyl ester
SpectraBase Compound ID HkNUdDv3gpb
InChI InChI=1S/C22H42O4/c1-5-13-20(14-6-2)18-26-22(24)16-12-10-8-7-9-11-15-21(23)25-17-19(3)4/h19-20H,5-18H2,1-4H3
InChIKey LNZGAHXFWZGWFI-UHFFFAOYSA-N
Mol Weight 370.6 g/mol
Molecular Formula C22H42O4
Exact Mass 370.30831 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 4pUc64riwjR
Name Sebacic acid, isobutyl 2-propylpentyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 370.308309828 u
Formula C22H42O4
InChI InChI=1S/C22H42O4/c1-5-13-20(14-6-2)18-26-22(24)16-12-10-8-7-9-11-15-21(23)25-17-19(3)4/h19-20H,5-18H2,1-4H3
InChIKey LNZGAHXFWZGWFI-UHFFFAOYSA-N
Molecular Weight 370.574 g/mol
SMILES C(CCCCCCCC(OCC(CCC)CCC)=O)C(OCC(C)C)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.988417