| SpectraBase Compound ID | Ca0GD5PPdWW |
|---|---|
| InChI | InChI=1S/C21H32O4/c1-5-8-9-10-14-24-19(22)21(6-2,7-3)20(23)25-16-18-13-11-12-17(4)15-18/h11-13,15H,5-10,14,16H2,1-4H3 |
| InChIKey | DADQWOMSBJJMDD-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 | 68KEtw9Rpcz |
|---|---|
| Name | Diethylmalonic acid, 3-methylbenzyl hexyl 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/c1-5-8-9-10-14-24-19(22)21(6-2,7-3)20(23)25-16-18-13-11-12-17(4)15-18/h11-13,15H,5-10,14,16H2,1-4H3 |
| InChIKey | DADQWOMSBJJMDD-UHFFFAOYSA-N |
| Molecular Weight | 348.483 g/mol |
| SMILES | CCC(C(OCCCCCC)=O)(C(OCC1=CC(=CC=C1)C)=O)CC |