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

*Links on SpectraBase are not permalinks.

Diethylmalonic acid, hexadecyl 3-methylbenzyl ester

View entire compound with spectra: 1 NMR

Diethylmalonic acid, hexadecyl 3-methylbenzyl ester
SpectraBase Compound ID Gvse1wVsOqT
InChI InChI=1S/C31H52O4/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-24-34-29(32)31(6-2,7-3)30(33)35-26-28-23-21-22-27(4)25-28/h21-23,25H,5-20,24,26H2,1-4H3
InChIKey NXWMVNMCFNVXQP-UHFFFAOYSA-N
Mol Weight 488.8 g/mol
Molecular Formula C31H52O4
Exact Mass 488.38656 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 47jLcAOjTgq
Name Diethylmalonic acid, hexadecyl 3-methylbenzyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 488.386560150 u
Formula C31H52O4
InChI InChI=1S/C31H52O4/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-24-34-29(32)31(6-2,7-3)30(33)35-26-28-23-21-22-27(4)25-28/h21-23,25H,5-20,24,26H2,1-4H3
InChIKey NXWMVNMCFNVXQP-UHFFFAOYSA-N
Molecular Weight 488.753 g/mol
SMILES CCC(C(OCCCCCCCCCCCCCCCC)=O)(C(OCC1=CC(=CC=C1)C)=O)CC