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

*Links on SpectraBase are not permalinks.

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

View entire compound with spectra: 1 NMR

Diethylmalonic acid, 4-chloro-2-methylphenyl hexadecyl ester
SpectraBase Compound ID CmC9FDrfWeM
InChI InChI=1S/C30H49ClO4/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-23-34-28(32)30(6-2,7-3)29(33)35-27-22-21-26(31)24-25(27)4/h21-22,24H,5-20,23H2,1-4H3
InChIKey NXYVBXLPKAWDGR-UHFFFAOYSA-N
Mol Weight 509.2 g/mol
Molecular Formula C30H49ClO4
Exact Mass 508.331938 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 K05OWDHcIbf
Name Diethylmalonic acid, 4-chloro-2-methylphenyl hexadecyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 508.331937754 u
Formula C30H49ClO4
InChI InChI=1S/C30H49ClO4/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-23-34-28(32)30(6-2,7-3)29(33)35-27-22-21-26(31)24-25(27)4/h21-22,24H,5-20,23H2,1-4H3
InChIKey NXYVBXLPKAWDGR-UHFFFAOYSA-N
Molecular Weight 509.171 g/mol
SMILES C(C(C(OCCCCCCCCCCCCCCCC)=O)(C(OC1=C(C=C(C=C1)Cl)C)=O)CC)C