| SpectraBase Compound ID | 7h72D79bCBV |
|---|---|
| InChI | InChI=1S/C21H40O4/c1-6-7-14-17-24-19(22)15-12-10-8-9-11-13-16-20(23)25-18(2)21(3,4)5/h18H,6-17H2,1-5H3 |
| InChIKey | DNKKTVLGGKHXEB-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 | 8MzkiABWB9Z |
|---|---|
| Name | Sebacic acid, 3,3-dimethylbut-2-yl 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/c1-6-7-14-17-24-19(22)15-12-10-8-9-11-13-16-20(23)25-18(2)21(3,4)5/h18H,6-17H2,1-5H3 |
| InChIKey | DNKKTVLGGKHXEB-UHFFFAOYSA-N |
| Molecular Weight | 356.547 g/mol |
| SMILES | C(CCCCCCCCC(OC(C(C)(C)C)C)=O)(OCCCCC)=O |