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Sebacic acid, isohexyl propyl ester

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

Sebacic acid, isohexyl propyl ester
SpectraBase Compound ID DQbNs5W9IX6
InChI InChI=1S/C19H36O4/c1-4-15-22-18(20)13-9-7-5-6-8-10-14-19(21)23-16-11-12-17(2)3/h17H,4-16H2,1-3H3
InChIKey REDJEMXRPWYNKV-UHFFFAOYSA-N
Mol Weight 328.5 g/mol
Molecular Formula C19H36O4
Exact Mass 328.26136 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID B3jkYIm4mCm
Name Sebacic acid, isohexyl propyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 328.261359635 u
Formula C19H36O4
InChI InChI=1S/C19H36O4/c1-4-15-22-18(20)13-9-7-5-6-8-10-14-19(21)23-16-11-12-17(2)3/h17H,4-16H2,1-3H3
InChIKey REDJEMXRPWYNKV-UHFFFAOYSA-N
Molecular Weight 328.493 g/mol
SMILES C(CCCCCC(OCCCC(C)C)=O)CCC(OCCC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.95276