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Diethylmalonic acid, 4-bromophenyl heptadecyl ester

View entire compound with spectra: 1 NMR, and 1 FTIR

Diethylmalonic acid, 4-bromophenyl heptadecyl ester
SpectraBase Compound ID AMtzWjSoVVY
InChI InChI=1S/C30H49BrO4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-34-28(32)30(5-2,6-3)29(33)35-27-23-21-26(31)22-24-27/h21-24H,4-20,25H2,1-3H3
InChIKey CQDFGAGXHYNUGT-UHFFFAOYSA-N
Mol Weight 553.6 g/mol
Molecular Formula C30H49BrO4
Exact Mass 552.281423 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 4c2Db80XtaM
Name Diethylmalonic acid, 4-bromophenyl heptadecyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 552.281423054 u
Formula C30H49BrO4
InChI InChI=1S/C30H49BrO4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-34-28(32)30(5-2,6-3)29(33)35-27-23-21-26(31)22-24-27/h21-24H,4-20,25H2,1-3H3
InChIKey CQDFGAGXHYNUGT-UHFFFAOYSA-N
Molecular Weight 553.622 g/mol
SMILES CCC(C(OCCCCCCCCCCCCCCCCC)=O)(C(OC1=CC=C(C=C1)Br)=O)CC