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2-Ketopropionic acid 3,7-dimethyloct-6-enyl ester

View entire compound with spectra: 1 NMR, 1 FTIR, and 2 MS (GC)

2-Ketopropionic acid 3,7-dimethyloct-6-enyl ester
SpectraBase Compound ID Ghq1Wi48jG6
InChI InChI=1S/C13H22O3/c1-10(2)6-5-7-11(3)8-9-16-13(15)12(4)14/h6,11H,5,7-9H2,1-4H3
InChIKey PLCACGAOUFEMJS-UHFFFAOYSA-N
Mol Weight 226.32 g/mol
Molecular Formula C13H22O3
Exact Mass 226.156895 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 9Do2nja3V1B
Name 2-Ketopropionic acid 3,7-dimethyloct-6-enyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 226.156894565 u
Formula C13H22O3
InChI InChI=1S/C13H22O3/c1-10(2)6-5-7-11(3)8-9-16-13(15)12(4)14/h6,11H,5,7-9H2,1-4H3
InChIKey PLCACGAOUFEMJS-UHFFFAOYSA-N
Molecular Weight 226.316 g/mol
SMILES C(C(=O)C)(=O)OCCC(CCC=C(C)C)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.846421