| SpectraBase Compound ID | A4U3cqHhYuF |
|---|---|
| InChI | InChI=1S/C19H28O4S/c1-5-8-11-14-22-17(20)19(6-2,7-3)18(21)23-15-12-9-10-13-16(15)24-4/h9-10,12-13H,5-8,11,14H2,1-4H3 |
| InChIKey | XOIVTZFXAROWIQ-UHFFFAOYSA-N |
| Mol Weight | 352.49 g/mol |
| Molecular Formula | C19H28O4S |
| Exact Mass | 352.170831 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | DMT9eltXcjn |
|---|---|
| Name | Diethylmalonic acid, 2-methylthiophenyl pentyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 352.170830552 u |
| Formula | C19H28O4S |
| InChI | InChI=1S/C19H28O4S/c1-5-8-11-14-22-17(20)19(6-2,7-3)18(21)23-15-12-9-10-13-16(15)24-4/h9-10,12-13H,5-8,11,14H2,1-4H3 |
| InChIKey | XOIVTZFXAROWIQ-UHFFFAOYSA-N |
| Molecular Weight | 352.489 g/mol |
| SMILES | CCC(C(OCCCCC)=O)(C(OC1=C(C=CC=C1)SC)=O)CC |