| SpectraBase Compound ID | 7vV2ktw5Uh7 |
|---|---|
| InChI | InChI=1S/C21H38O4/c1-18(2)12-11-16-24-20(22)13-9-7-5-6-8-10-14-21(23)25-17-15-19(3)4/h15,18H,5-14,16-17H2,1-4H3 |
| InChIKey | VYELUPAGBKCHEF-UHFFFAOYSA-N |
| Mol Weight | 354.5 g/mol |
| Molecular Formula | C21H38O4 |
| Exact Mass | 354.27701 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | JyJeLq8H3L2 |
|---|---|
| Name | Sebacic acid, isohexyl 3-methylbut-2-enyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 354.277009700 u |
| Formula | C21H38O4 |
| InChI | InChI=1S/C21H38O4/c1-18(2)12-11-16-24-20(22)13-9-7-5-6-8-10-14-21(23)25-17-15-19(3)4/h15,18H,5-14,16-17H2,1-4H3 |
| InChIKey | VYELUPAGBKCHEF-UHFFFAOYSA-N |
| Molecular Weight | 354.531 g/mol |
| SMILES | C(CCCCCCCCC(OCCCC(C)C)=O)(OCC=C(C)C)=O |