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Sebacic acid, but-2-enyl isohexyl ester

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

Sebacic acid, but-2-enyl isohexyl ester
SpectraBase Compound ID IbqVRurDp0k
InChI InChI=1S/C20H36O4/c1-4-5-16-23-19(21)14-10-8-6-7-9-11-15-20(22)24-17-12-13-18(2)3/h4-5,18H,6-17H2,1-3H3/b5-4+
InChIKey PSOVCSWKJBAMDQ-SNAWJCMRSA-N
Mol Weight 340.5 g/mol
Molecular Formula C20H36O4
Exact Mass 340.26136 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID FQor4y8qJ9
Name Sebacic acid, but-2-enyl isohexyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 340.261359635 u
Formula C20H36O4
InChI InChI=1S/C20H36O4/c1-4-5-16-23-19(21)14-10-8-6-7-9-11-15-20(22)24-17-12-13-18(2)3/h4-5,18H,6-17H2,1-3H3/b5-4+
InChIKey PSOVCSWKJBAMDQ-SNAWJCMRSA-N
Molecular Weight 340.504 g/mol
SMILES C(CCCCCCCCC(OC\C=C\C)=O)(OCCCC(C)C)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.889362