| SpectraBase Compound ID | 1rOnOTC1XWr |
|---|---|
| InChI | InChI=1S/C20H29FO4/c1-2-3-4-5-11-16-24-19(22)14-7-6-8-15-20(23)25-18-13-10-9-12-17(18)21/h9-10,12-13H,2-8,11,14-16H2,1H3 |
| InChIKey | HCEODHSNYIKORC-UHFFFAOYSA-N |
| Mol Weight | 352.45 g/mol |
| Molecular Formula | C20H29FO4 |
| Exact Mass | 352.204988 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 4GdwEjgyeRx |
|---|---|
| Name | Pimelic acid, 2-fluorophenyl heptyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 352.204987573 u |
| Formula | C20H29FO4 |
| InChI | InChI=1S/C20H29FO4/c1-2-3-4-5-11-16-24-19(22)14-7-6-8-15-20(23)25-18-13-10-9-12-17(18)21/h9-10,12-13H,2-8,11,14-16H2,1H3 |
| InChIKey | HCEODHSNYIKORC-UHFFFAOYSA-N |
| Molecular Weight | 352.446 g/mol |
| SMILES | C(CCCC(OCCCCCCC)=O)CC(OC=1C=CC=CC1F)=O |