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I-Propyl 5,9-hexacosadienoate

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

I-Propyl 5,9-hexacosadienoate
SpectraBase Compound ID GanYiSvQvZb
InChI InChI=1S/C29H54O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29(30)31-28(2)3/h19-20,23-24,28H,4-18,21-22,25-27H2,1-3H3/b20-19-,24-23-
InChIKey NNHVVOPTYJWKCB-HSRFISPZSA-N
Mol Weight 434.7 g/mol
Molecular Formula C29H54O2
Exact Mass 434.412381 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 4WiOjo0SYXn
Name I-Propyl 5,9-hexacosadienoate
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 434.412380977 u
Formula C29H54O2
InChI InChI=1S/C29H54O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29(30)31-28(2)3/h19-20,23-24,28H,4-18,21-22,25-27H2,1-3H3/b20-19-,24-23-
InChIKey NNHVVOPTYJWKCB-HSRFISPZSA-N
Molecular Weight 434.749 g/mol
SMILES C(CC\C=C/CC\C=C/CCCCCCCCCCCCCCCC)C(=O)OC(C)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.928988