| SpectraBase Compound ID | KEgWNCQKBCa |
|---|---|
| InChI | InChI=1S/C21H40O4/c1-17(2)13-12-16-24-20(22)14-10-8-6-7-9-11-15-21(23)25-19(5)18(3)4/h17-19H,6-16H2,1-5H3 |
| InChIKey | FSNCWZMNEZKZPF-UHFFFAOYSA-N |
| Mol Weight | 356.5 g/mol |
| Molecular Formula | C21H40O4 |
| Exact Mass | 356.29266 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 8Drp1QcM9b7 |
|---|---|
| Name | Sebacic acid, isohexyl 3-methylbut-2-yl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 356.292659764 u |
| Formula | C21H40O4 |
| InChI | InChI=1S/C21H40O4/c1-17(2)13-12-16-24-20(22)14-10-8-6-7-9-11-15-21(23)25-19(5)18(3)4/h17-19H,6-16H2,1-5H3 |
| InChIKey | FSNCWZMNEZKZPF-UHFFFAOYSA-N |
| Molecular Weight | 356.547 g/mol |
| SMILES | C(C(OC(C(C)C)C)=O)CCCCCCCC(OCCCC(C)C)=O |