| SpectraBase Compound ID | ZLYQvVbuJf |
|---|---|
| InChI | InChI=1S/C21H32O4/c1-5-8-9-10-13-16-24-19(22)21(6-2,7-3)20(23)25-18-15-12-11-14-17(18)4/h11-12,14-15H,5-10,13,16H2,1-4H3 |
| InChIKey | GVKSXEARHOWFBO-UHFFFAOYSA-N |
| Mol Weight | 348.5 g/mol |
| Molecular Formula | C21H32O4 |
| Exact Mass | 348.23006 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | HgafxjOb4vO |
|---|---|
| Name | Diethylmalonic acid, heptyl 2-methylphenyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 348.230059506 u |
| Formula | C21H32O4 |
| InChI | InChI=1S/C21H32O4/c1-5-8-9-10-13-16-24-19(22)21(6-2,7-3)20(23)25-18-15-12-11-14-17(18)4/h11-12,14-15H,5-10,13,16H2,1-4H3 |
| InChIKey | GVKSXEARHOWFBO-UHFFFAOYSA-N |
| Molecular Weight | 348.483 g/mol |
| SMILES | CCC(C(OCCCCCCC)=O)(C(OC1=C(C=CC=C1)C)=O)CC |