| SpectraBase Compound ID | LRKeV8Z5To0 |
|---|---|
| InChI | InChI=1S/C21H38O4/c1-3-5-7-9-10-12-14-19-25-21(23)17-15-16-20(22)24-18-13-11-8-6-4-2/h10,12H,3-9,11,13-19H2,1-2H3/b12-10- |
| InChIKey | AYHNUQIXTVKOJJ-BENRWUELSA-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 | 3KhTJnEq2pO |
|---|---|
| Name | Glutraic acid, cis-non-3-enyl heptyl 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/c1-3-5-7-9-10-12-14-19-25-21(23)17-15-16-20(22)24-18-13-11-8-6-4-2/h10,12H,3-9,11,13-19H2,1-2H3/b12-10- |
| InChIKey | AYHNUQIXTVKOJJ-BENRWUELSA-N |
| Molecular Weight | 354.531 g/mol |
| SMILES | C(\C=C/CCOC(CCCC(=O)OCCCCCCC)=O)CCCC |