| SpectraBase Compound ID | CHqUuSY8msc |
|---|---|
| InChI | InChI=1S/C21H29NO4/c1-17(2)16-25-20(23)9-7-5-3-4-6-8-10-21(24)26-19-13-11-18(15-22)12-14-19/h11-14,17H,3-10,16H2,1-2H3 |
| InChIKey | MJHKKBRQPXNGSC-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 | 6Zho30YaJ93 |
|---|---|
| Name | Sebacic acid, 4-cyanophenyl isobutyl 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/c1-17(2)16-25-20(23)9-7-5-3-4-6-8-10-21(24)26-19-13-11-18(15-22)12-14-19/h11-14,17H,3-10,16H2,1-2H3 |
| InChIKey | MJHKKBRQPXNGSC-UHFFFAOYSA-N |
| Molecular Weight | 359.466 g/mol |
| SMILES | C(CCCCC(OC1=CC=C(C#N)C=C1)=O)CCCC(OCC(C)C)=O |