| SpectraBase Compound ID | AVw1JSdgEHM |
|---|---|
| InChI | InChI=1S/C21H40O4/c1-4-5-12-17-24-20(22)15-10-8-6-7-9-11-16-21(23)25-18-13-14-19(2)3/h19H,4-18H2,1-3H3 |
| InChIKey | PXCSJSVAODQQQL-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 | 8bW7F5PGZ0B |
|---|---|
| Name | Sebacic acid, isohexyl pentyl 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/c1-4-5-12-17-24-20(22)15-10-8-6-7-9-11-16-21(23)25-18-13-14-19(2)3/h19H,4-18H2,1-3H3 |
| InChIKey | PXCSJSVAODQQQL-UHFFFAOYSA-N |
| Molecular Weight | 356.547 g/mol |
| SMILES | C(CCCCCC(OCCCC(C)C)=O)CCC(OCCCCC)=O |