| SpectraBase Compound ID | 8yEr078jFES |
|---|---|
| InChI | InChI=1S/C21H29NO4/c1-2-3-16-25-20(23)10-8-6-4-5-7-9-11-21(24)26-19-14-12-18(17-22)13-15-19/h12-15H,2-11,16H2,1H3 |
| InChIKey | KSTMNESTIFNQNS-UHFFFAOYSA-N |
| Mol Weight | 359.47 g/mol |
| Molecular Formula | C21H29NO4 |
| Exact Mass | 359.209658 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 7hrbvpqhodM |
|---|---|
| Name | Sebacic acid, butyl 4-cyanophenyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 359.209658414 u |
| Formula | C21H29NO4 |
| InChI | InChI=1S/C21H29NO4/c1-2-3-16-25-20(23)10-8-6-4-5-7-9-11-21(24)26-19-14-12-18(17-22)13-15-19/h12-15H,2-11,16H2,1H3 |
| InChIKey | KSTMNESTIFNQNS-UHFFFAOYSA-N |
| Molecular Weight | 359.466 g/mol |
| SMILES | C(CCCCC(OC1=CC=C(C#N)C=C1)=O)CCCC(OCCCC)=O |