| SpectraBase Compound ID | F3dGz1SQDeV |
|---|---|
| InChI | InChI=1S/C21H27F5O4/c1-2-3-4-5-9-12-29-15(27)10-7-6-8-11-16(28)30-13-14-17(22)19(24)21(26)20(25)18(14)23/h2-13H2,1H3 |
| InChIKey | AACWAMWPFISVOA-UHFFFAOYSA-N |
| Mol Weight | 438.44 g/mol |
| Molecular Formula | C21H27F5O4 |
| Exact Mass | 438.18295 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Cmk0FLL4L51 |
|---|---|
| Name | Pimelic acid, heptyl pentafluorobenzyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 438.182950160 u |
| Formula | C21H27F5O4 |
| InChI | InChI=1S/C21H27F5O4/c1-2-3-4-5-9-12-29-15(27)10-7-6-8-11-16(28)30-13-14-17(22)19(24)21(26)20(25)18(14)23/h2-13H2,1H3 |
| InChIKey | AACWAMWPFISVOA-UHFFFAOYSA-N |
| Molecular Weight | 438.435 g/mol |
| SMILES | C(OCC1=C(C(=C(C(=C1F)F)F)F)F)(=O)CCCCCC(OCCCCCCC)=O |