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

*Links on SpectraBase are not permalinks.

Diethylmalonic acid, hexadecyl 2-methylthiophenyl ester

View entire compound with spectra: 1 NMR

Diethylmalonic acid, hexadecyl 2-methylthiophenyl ester
SpectraBase Compound ID GTuUwCWBUmK
InChI InChI=1S/C30H50O4S/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-22-25-33-28(31)30(6-2,7-3)29(32)34-26-23-20-21-24-27(26)35-4/h20-21,23-24H,5-19,22,25H2,1-4H3
InChIKey JZSYIMPVWQQFOX-UHFFFAOYSA-N
Mol Weight 506.8 g/mol
Molecular Formula C30H50O4S
Exact Mass 506.342981 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 AaIqcwVu9E8
Name Diethylmalonic acid, hexadecyl 2-methylthiophenyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 506.342981260 u
Formula C30H50O4S
InChI InChI=1S/C30H50O4S/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-22-25-33-28(31)30(6-2,7-3)29(32)34-26-23-20-21-24-27(26)35-4/h20-21,23-24H,5-19,22,25H2,1-4H3
InChIKey JZSYIMPVWQQFOX-UHFFFAOYSA-N
Molecular Weight 506.786 g/mol
SMILES CCC(C(OCCCCCCCCCCCCCCCC)=O)(C(OC1=C(C=CC=C1)SC)=O)CC