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N-Propyl 9.cis.,11.trans.-octadecadienoate

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

N-Propyl 9.cis.,11.trans.-octadecadienoate
SpectraBase Compound ID 7pS8Xa5XeFC
InChI InChI=1S/C21H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20-4-2/h9-12H,3-8,13-20H2,1-2H3/b10-9+,12-11-
InChIKey DNDWXLFWBDLUQL-PVHUKWJHSA-N
Mol Weight 322.5 g/mol
Molecular Formula C21H38O2
Exact Mass 322.28718 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID HcVRnazcnME
Name N-Propyl 9.cis.,11.trans.-octadecadienoate
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 322.287180462 u
Formula C21H38O2
InChI InChI=1S/C21H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20-4-2/h9-12H,3-8,13-20H2,1-2H3/b10-9+,12-11-
InChIKey DNDWXLFWBDLUQL-PVHUKWJHSA-N
Molecular Weight 322.533 g/mol
SMILES C(C(OCCC)=O)CCCCCC\C=C/C=C/CCCCCC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.982799