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Diethylmalonic acid, 3-bromobenzyl heptyl ester
SpectraBase Compound ID vevRRv4N5t
InChI InChI=1S/C21H31BrO4/c1-4-7-8-9-10-14-25-19(23)21(5-2,6-3)20(24)26-16-17-12-11-13-18(22)15-17/h11-13,15H,4-10,14,16H2,1-3H3
InChIKey AVAVCNXZQSJTTN-UHFFFAOYSA-N
Mol Weight 427.38 g/mol
Molecular Formula C21H31BrO4
Exact Mass 426.140572 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID GafzHXAhdQ1
Name Diethylmalonic acid, 3-bromobenzyl heptyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 426.140572474 u
Formula C21H31BrO4
InChI InChI=1S/C21H31BrO4/c1-4-7-8-9-10-14-25-19(23)21(5-2,6-3)20(24)26-16-17-12-11-13-18(22)15-17/h11-13,15H,4-10,14,16H2,1-3H3
InChIKey AVAVCNXZQSJTTN-UHFFFAOYSA-N
Molecular Weight 427.379 g/mol
SMILES CCC(C(OCCCCCCC)=O)(C(OCC1=CC(=CC=C1)Br)=O)CC