| SpectraBase Compound ID | 2a10W8HUT70 |
|---|---|
| InChI | InChI=1S/C21H31NO6/c1-4-7-8-9-10-11-16-27-19(23)21(5-2,6-3)20(24)28-18-14-12-17(13-15-18)22(25)26/h12-15H,4-11,16H2,1-3H3 |
| InChIKey | XAXZXKIKPRBIDK-UHFFFAOYSA-N |
| Mol Weight | 393.48 g/mol |
| Molecular Formula | C21H31NO6 |
| Exact Mass | 393.215138 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 6h6QrVVXuH |
|---|---|
| Name | Diethylmalonic acid, 4-nitrophenyl octyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 393.215137716 u |
| Formula | C21H31NO6 |
| InChI | InChI=1S/C21H31NO6/c1-4-7-8-9-10-11-16-27-19(23)21(5-2,6-3)20(24)28-18-14-12-17(13-15-18)22(25)26/h12-15H,4-11,16H2,1-3H3 |
| InChIKey | XAXZXKIKPRBIDK-UHFFFAOYSA-N |
| Molecular Weight | 393.480 g/mol |
| SMILES | CCC(C(OCCCCCCCC)=O)(C(OC1=CC=C(C=C1)N(=O)=O)=O)CC |