| SpectraBase Compound ID | H4CaqMFFGUY |
|---|---|
| InChI | InChI=1S/C21H40O2/c1-4-7-9-11-12-14-16-18-20(19-21(22)23-6-3)17-15-13-10-8-5-2/h18H,4-17,19H2,1-3H3/b20-18+ |
| InChIKey | PCSBILPVGQJKOK-CZIZESTLSA-N |
| Mol Weight | 324.5 g/mol |
| Molecular Formula | C21H40O2 |
| Exact Mass | 324.302831 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | I0UUojRB4go |
|---|---|
| Name | (E)-3-Heptyl-3-dodecenoic acid ethyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 324.302830526 u |
| Formula | C21H40O2 |
| InChI | InChI=1S/C21H40O2/c1-4-7-9-11-12-14-16-18-20(19-21(22)23-6-3)17-15-13-10-8-5-2/h18H,4-17,19H2,1-3H3/b20-18+ |
| InChIKey | PCSBILPVGQJKOK-CZIZESTLSA-N |
| Molecular Weight | 324.549 g/mol |
| SMILES | C(=O)(C\C(=C\CCCCCCCC)CCCCCCC)OCC |