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Octanoic acid, 3-pentadecyl ester

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

Octanoic acid, 3-pentadecyl ester
SpectraBase Compound ID LHXCmxYPyhT
InChI InChI=1S/C23H46O2/c1-4-7-9-11-12-13-14-15-17-18-20-22(6-3)25-23(24)21-19-16-10-8-5-2/h22H,4-21H2,1-3H3
InChIKey YMCVOFFFAWBGLY-UHFFFAOYSA-N
Mol Weight 354.6 g/mol
Molecular Formula C23H46O2
Exact Mass 354.349781 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 5yNv4NKyMXU
Name Octanoic acid, 3-pentadecyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 354.349780719 u
Formula C23H46O2
InChI InChI=1S/C23H46O2/c1-4-7-9-11-12-13-14-15-17-18-20-22(6-3)25-23(24)21-19-16-10-8-5-2/h22H,4-21H2,1-3H3
InChIKey YMCVOFFFAWBGLY-UHFFFAOYSA-N
Molecular Weight 354.619 g/mol
SMILES CCC(OC(=O)CCCCCCC)CCCCCCCCCCCC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.909837