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

*Links on SpectraBase are not permalinks.

Diethylmalonic acid, 2-methylthiophenyl octyl ester

View entire compound with spectra: 1 NMR

Diethylmalonic acid, 2-methylthiophenyl octyl ester
SpectraBase Compound ID L5bJAvHnjkp
InChI InChI=1S/C22H34O4S/c1-5-8-9-10-11-14-17-25-20(23)22(6-2,7-3)21(24)26-18-15-12-13-16-19(18)27-4/h12-13,15-16H,5-11,14,17H2,1-4H3
InChIKey XQWFOAMWJNTPTN-UHFFFAOYSA-N
Mol Weight 394.6 g/mol
Molecular Formula C22H34O4S
Exact Mass 394.217781 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 A2V3ahnk1UU
Name Diethylmalonic acid, 2-methylthiophenyl octyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 394.217780745 u
Formula C22H34O4S
InChI InChI=1S/C22H34O4S/c1-5-8-9-10-11-14-17-25-20(23)22(6-2,7-3)21(24)26-18-15-12-13-16-19(18)27-4/h12-13,15-16H,5-11,14,17H2,1-4H3
InChIKey XQWFOAMWJNTPTN-UHFFFAOYSA-N
Molecular Weight 394.570 g/mol
SMILES CCC(C(OCCCCCCCC)=O)(C(OC1=C(C=CC=C1)SC)=O)CC