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3-Octenoic acid, tridecyl ester

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

3-Octenoic acid, tridecyl ester
SpectraBase Compound ID CJv95LhcJo9
InChI InChI=1S/C21H40O2/c1-3-5-7-9-10-11-12-13-14-16-18-20-23-21(22)19-17-15-8-6-4-2/h15,17H,3-14,16,18-20H2,1-2H3/b17-15+
InChIKey HLKUBPBBKZJDIJ-BMRADRMJSA-N
Mol Weight 324.5 g/mol
Molecular Formula C21H40O2
Exact Mass 324.302831 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 77xXzMdeuc4
Name 3-Octenoic acid, tridecyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 324.302830526 u
Formula C21H40O2
InChI InChI=1S/C21H40O2/c1-3-5-7-9-10-11-12-13-14-16-18-20-23-21(22)19-17-15-8-6-4-2/h15,17H,3-14,16,18-20H2,1-2H3/b17-15+
InChIKey HLKUBPBBKZJDIJ-BMRADRMJSA-N
Molecular Weight 324.549 g/mol
SMILES C(\C=C\CCCC)C(OCCCCCCCCCCCCC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.890974