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Diethylmalonic acid, 4-acetylphenyl heptyl ester
SpectraBase Compound ID BalkO9Sjr7n
InChI InChI=1S/C22H32O5/c1-5-8-9-10-11-16-26-20(24)22(6-2,7-3)21(25)27-19-14-12-18(13-15-19)17(4)23/h12-15H,5-11,16H2,1-4H3
InChIKey SQLZEAAQSFKMSM-UHFFFAOYSA-N
Mol Weight 376.5 g/mol
Molecular Formula C22H32O5
Exact Mass 376.224974 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 68FDJ8AtEbl
Name Diethylmalonic acid, 4-acetylphenyl heptyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 376.224974125 u
Formula C22H32O5
InChI InChI=1S/C22H32O5/c1-5-8-9-10-11-16-26-20(24)22(6-2,7-3)21(25)27-19-14-12-18(13-15-19)17(4)23/h12-15H,5-11,16H2,1-4H3
InChIKey SQLZEAAQSFKMSM-UHFFFAOYSA-N
Molecular Weight 376.493 g/mol
SMILES CCC(C(OCCCCCCC)=O)(C(OC1=CC=C(C=C1)C(C)=O)=O)CC