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Diethylmalonic acid, octyl 3-phenoxybenzyl ester
SpectraBase Compound ID G8DUW2g7eiV
InChI InChI=1S/C28H38O5/c1-4-7-8-9-10-14-20-31-26(29)28(5-2,6-3)27(30)32-22-23-16-15-19-25(21-23)33-24-17-12-11-13-18-24/h11-13,15-19,21H,4-10,14,20,22H2,1-3H3
InChIKey NISSBEZXEKFNNE-UHFFFAOYSA-N
Mol Weight 454.6 g/mol
Molecular Formula C28H38O5
Exact Mass 454.271924 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Ef4aLKFGTKh
Name Diethylmalonic acid, octyl 3-phenoxybenzyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 454.271924319 u
Formula C28H38O5
InChI InChI=1S/C28H38O5/c1-4-7-8-9-10-14-20-31-26(29)28(5-2,6-3)27(30)32-22-23-16-15-19-25(21-23)33-24-17-12-11-13-18-24/h11-13,15-19,21H,4-10,14,20,22H2,1-3H3
InChIKey NISSBEZXEKFNNE-UHFFFAOYSA-N
Molecular Weight 454.607 g/mol
SMILES CCC(C(OCCCCCCCC)=O)(C(OCC1=CC=CC(=C1)OC1=CC=CC=C1)=O)CC