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2-Heptenoic acid, 4-methyl-2-pentyl ester

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

2-Heptenoic acid, 4-methyl-2-pentyl ester
SpectraBase Compound ID 7WeAZrxxhZu
InChI InChI=1S/C13H24O2/c1-5-6-7-8-9-13(14)15-12(4)10-11(2)3/h8-9,11-12H,5-7,10H2,1-4H3/b9-8+
InChIKey JPSUTLBTGVSEDA-CMDGGOBGSA-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 58lFxgly5k8
Name 2-Heptenoic acid, 4-methyl-2-pentyl 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/c1-5-6-7-8-9-13(14)15-12(4)10-11(2)3/h8-9,11-12H,5-7,10H2,1-4H3/b9-8+
InChIKey JPSUTLBTGVSEDA-CMDGGOBGSA-N
Molecular Weight 212.333 g/mol
SMILES C(\C=C\C(OC(C)CC(C)C)=O)CCC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.945665