For citations & permissions, please see: Citations & Permissions - Wiley Science Solutions*

*Links on SpectraBase are not permalinks.

Diethylmalonic acid, 4-chloro-2-methylphenyl heptadecyl ester

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

Diethylmalonic acid, 4-chloro-2-methylphenyl heptadecyl ester
SpectraBase Compound ID 30o0rn8I5Gv
InChI InChI=1S/C31H51ClO4/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-35-29(33)31(6-2,7-3)30(34)36-28-23-22-27(32)25-26(28)4/h22-23,25H,5-21,24H2,1-4H3
InChIKey AUGJMUABZMHDAF-UHFFFAOYSA-N
Mol Weight 523.2 g/mol
Molecular Formula C31H51ClO4
Exact Mass 522.347588 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

View the Full Spectrum for FREE!

The full spectrum can only be viewed using a FREE account.

SpectraBase Spectrum ID 2Or4cbVNMXv
Name Diethylmalonic acid, 4-chloro-2-methylphenyl heptadecyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 522.347587818 u
Formula C31H51ClO4
InChI InChI=1S/C31H51ClO4/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-35-29(33)31(6-2,7-3)30(34)36-28-23-22-27(32)25-26(28)4/h22-23,25H,5-21,24H2,1-4H3
InChIKey AUGJMUABZMHDAF-UHFFFAOYSA-N
Molecular Weight 523.198 g/mol
SMILES CCC(C(OCCCCCCCCCCCCCCCCC)=O)(C(OC1=C(C=C(C=C1)Cl)C)=O)CC