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

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

Sebacic acid, 3,3-dimethylbut-2-yl isohexyl ester
SpectraBase Compound ID 7uUps1E2FIu
InChI InChI=1S/C22H42O4/c1-18(2)14-13-17-25-20(23)15-11-9-7-8-10-12-16-21(24)26-19(3)22(4,5)6/h18-19H,7-17H2,1-6H3
InChIKey SJPYFTIATJOJHE-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 9r9q1fyVngq
Name Sebacic acid, 3,3-dimethylbut-2-yl isohexyl 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/c1-18(2)14-13-17-25-20(23)15-11-9-7-8-10-12-16-21(24)26-19(3)22(4,5)6/h18-19H,7-17H2,1-6H3
InChIKey SJPYFTIATJOJHE-UHFFFAOYSA-N
Molecular Weight 370.574 g/mol
SMILES C(CCCCCCCCC(OC(C(C)(C)C)C)=O)(OCCCC(C)C)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.877128