| SpectraBase Compound ID | 4h999aBQBnU |
|---|---|
| InChI | InChI=1S/C21H40O4/c1-6-9-11-12-13-14-16-24-19(22)21(4,5)20(23)25-17-18(8-3)15-10-7-2/h18H,6-17H2,1-5H3 |
| InChIKey | PUXHZWMWUDUCEA-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 | 6PTbniCpoJ2 |
|---|---|
| Name | Dimethylmalonic acid, 2-ethylhexyl 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/c1-6-9-11-12-13-14-16-24-19(22)21(4,5)20(23)25-17-18(8-3)15-10-7-2/h18H,6-17H2,1-5H3 |
| InChIKey | PUXHZWMWUDUCEA-UHFFFAOYSA-N |
| Molecular Weight | 356.547 g/mol |
| SMILES | C(=O)(C(C)(C)C(OCCCCCCCC)=O)OCC(CCCC)CC |