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Diethylmalonic acid, 2-isopropylphenyl pentyl ester

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Diethylmalonic acid, 2-isopropylphenyl pentyl ester
SpectraBase Compound ID BTHnPgWJJJZ
InChI InChI=1S/C21H32O4/c1-6-9-12-15-24-19(22)21(7-2,8-3)20(23)25-18-14-11-10-13-17(18)16(4)5/h10-11,13-14,16H,6-9,12,15H2,1-5H3
InChIKey HRTFLDLDAFJOAT-UHFFFAOYSA-N
Mol Weight 348.5 g/mol
Molecular Formula C21H32O4
Exact Mass 348.23006 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID J5ErumL6OGp
Name Diethylmalonic acid, 2-isopropylphenyl pentyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 348.230059506 u
Formula C21H32O4
InChI InChI=1S/C21H32O4/c1-6-9-12-15-24-19(22)21(7-2,8-3)20(23)25-18-14-11-10-13-17(18)16(4)5/h10-11,13-14,16H,6-9,12,15H2,1-5H3
InChIKey HRTFLDLDAFJOAT-UHFFFAOYSA-N
Molecular Weight 348.483 g/mol
SMILES CCC(C(OCCCCC)=O)(C(OC1=C(C=CC=C1)C(C)C)=O)CC