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2-Butenoic acid, 3-methyl-, 2-ethylhexyl ester

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

2-Butenoic acid, 3-methyl-, 2-ethylhexyl ester
SpectraBase Compound ID BhpUmkmnCNj
InChI InChI=1S/C13H24O2/c1-5-7-8-12(6-2)10-15-13(14)9-11(3)4/h9,12H,5-8,10H2,1-4H3
InChIKey NSVANSSPRLTRGK-UHFFFAOYSA-N
Mol Weight 212.33 g/mol
Molecular Formula C13H24O2
Exact Mass 212.17763 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID AIAvISDduOB
Name 2-Butenoic acid, 3-methyl-, 2-ethylhexyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 212.177630011 u
Formula C13H24O2
InChI InChI=1S/C13H24O2/c1-5-7-8-12(6-2)10-15-13(14)9-11(3)4/h9,12H,5-8,10H2,1-4H3
InChIKey NSVANSSPRLTRGK-UHFFFAOYSA-N
Molecular Weight 212.333 g/mol
SMILES CCC(CCCC)COC(=O)C=C(C)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.964794