| SpectraBase Compound ID | 3G2MAyPORX9 |
|---|---|
| InChI | InChI=1S/C21H31NO6/c1-2-3-12-17-27-20(23)15-8-6-4-5-7-9-16-21(24)28-19-14-11-10-13-18(19)22(25)26/h10-11,13-14H,2-9,12,15-17H2,1H3 |
| InChIKey | OKGOGGCQKSKFRE-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 | fSuDqrUY1N |
|---|---|
| Name | Sebacic acid, 2-nitrophenyl pentyl 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/c1-2-3-12-17-27-20(23)15-8-6-4-5-7-9-16-21(24)28-19-14-11-10-13-18(19)22(25)26/h10-11,13-14H,2-9,12,15-17H2,1H3 |
| InChIKey | OKGOGGCQKSKFRE-UHFFFAOYSA-N |
| Molecular Weight | 393.480 g/mol |
| SMILES | C(CCCCCCCC(OC1=CC=CC=C1N(=O)=O)=O)C(OCCCCC)=O |