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Diethylmalonic acid, hexadecyl 3-methylbutyl ester

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Diethylmalonic acid, hexadecyl 3-methylbutyl ester
SpectraBase Compound ID Kr3r0J18xt0
InChI InChI=1S/C28H54O4/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-23-31-26(29)28(7-2,8-3)27(30)32-24-22-25(4)5/h25H,6-24H2,1-5H3
InChIKey IQJJLLXFDNDMQW-UHFFFAOYSA-N
Mol Weight 454.7 g/mol
Molecular Formula C28H54O4
Exact Mass 454.40221 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID L7JsYWxgdRI
Name Diethylmalonic acid, hexadecyl 3-methylbutyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 454.402210215 u
Formula C28H54O4
InChI InChI=1S/C28H54O4/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-23-31-26(29)28(7-2,8-3)27(30)32-24-22-25(4)5/h25H,6-24H2,1-5H3
InChIKey IQJJLLXFDNDMQW-UHFFFAOYSA-N
Molecular Weight 454.736 g/mol
SMILES CCC(C(OCCCCCCCCCCCCCCCC)=O)(C(OCCC(C)C)=O)CC