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

*Links on SpectraBase are not permalinks.

Diethylmalonic acid, heptyl 2-methylthiophenyl ester

View entire compound with spectra: 1 NMR

Diethylmalonic acid, heptyl 2-methylthiophenyl ester
SpectraBase Compound ID BvKg8r9kD4b
InChI InChI=1S/C21H32O4S/c1-5-8-9-10-13-16-24-19(22)21(6-2,7-3)20(23)25-17-14-11-12-15-18(17)26-4/h11-12,14-15H,5-10,13,16H2,1-4H3
InChIKey MCJKHEAZUQZSKP-UHFFFAOYSA-N
Mol Weight 380.5 g/mol
Molecular Formula C21H32O4S
Exact Mass 380.202131 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 3FIHScalz23
Name Diethylmalonic acid, heptyl 2-methylthiophenyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 380.202130680 u
Formula C21H32O4S
InChI InChI=1S/C21H32O4S/c1-5-8-9-10-13-16-24-19(22)21(6-2,7-3)20(23)25-17-14-11-12-15-18(17)26-4/h11-12,14-15H,5-10,13,16H2,1-4H3
InChIKey MCJKHEAZUQZSKP-UHFFFAOYSA-N
Molecular Weight 380.543 g/mol
SMILES C(C(C(OCCCCCCC)=O)(C(OC1=C(C=CC=C1)SC)=O)CC)C