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3-Octenoic acid, octyl ester

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

3-Octenoic acid, octyl ester
SpectraBase Compound ID Il5NevVbJlJ
InChI InChI=1S/C16H30O2/c1-3-5-7-9-11-13-15-18-16(17)14-12-10-8-6-4-2/h10,12H,3-9,11,13-15H2,1-2H3/b12-10+
InChIKey MNQYHLROFOHEGY-ZRDIBKRKSA-N
Mol Weight 254.41 g/mol
Molecular Formula C16H30O2
Exact Mass 254.22458 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID ILO35LYz3e3
Name 3-Octenoic acid, octyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 254.224580204 u
Formula C16H30O2
InChI InChI=1S/C16H30O2/c1-3-5-7-9-11-13-15-18-16(17)14-12-10-8-6-4-2/h10,12H,3-9,11,13-15H2,1-2H3/b12-10+
InChIKey MNQYHLROFOHEGY-ZRDIBKRKSA-N
Molecular Weight 254.414 g/mol
SMILES C(\C=C\CCCC)C(OCCCCCCCC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.894737