| SpectraBase Compound ID | EARI7ckbmaH |
|---|---|
| InChI | InChI=1S/C21H40O4/c1-7-11-12-13-14-15-16-24-19(22)21(9-3,10-4)20(23)25-18(8-2)17(5)6/h17-18H,7-16H2,1-6H3 |
| InChIKey | QQHDCLULEOXDJD-UHFFFAOYSA-N |
| Mol Weight | 356.5 g/mol |
| Molecular Formula | C21H40O4 |
| Exact Mass | 356.29266 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 7vxrTvLYdRg |
|---|---|
| Name | Diethylmalonic acid, 2-methylpent-3-yl octyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 356.292659764 u |
| Formula | C21H40O4 |
| InChI | InChI=1S/C21H40O4/c1-7-11-12-13-14-15-16-24-19(22)21(9-3,10-4)20(23)25-18(8-2)17(5)6/h17-18H,7-16H2,1-6H3 |
| InChIKey | QQHDCLULEOXDJD-UHFFFAOYSA-N |
| Molecular Weight | 356.547 g/mol |
| SMILES | C(C(C(OCCCCCCCC)=O)(CC)CC)(OC(C(C)C)CC)=O |