| SpectraBase Compound ID | zKEj1wYbTS |
|---|---|
| InChI | InChI=1S/C21H31NO6/c1-2-3-10-16-27-20(23)14-8-6-4-5-7-9-15-21(24)28-19-13-11-12-18(17-19)22(25)26/h11-13,17H,2-10,14-16H2,1H3 |
| InChIKey | MDQZWHCCUZBSEM-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 | 4zL8dJBiUT6 |
|---|---|
| Name | Sebacic acid, 3-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/c1-2-3-10-16-27-20(23)14-8-6-4-5-7-9-15-21(24)28-19-13-11-12-18(17-19)22(25)26/h11-13,17H,2-10,14-16H2,1H3 |
| InChIKey | MDQZWHCCUZBSEM-UHFFFAOYSA-N |
| Molecular Weight | 393.480 g/mol |
| SMILES | C(CCCCCC(OC1=CC=CC(=C1)N(=O)=O)=O)CCC(OCCCCC)=O |