| SpectraBase Compound ID | 5loeijXxUDW |
|---|---|
| InChI | InChI=1S/C18H21F5O4/c1-10(2)8-26-12(24)6-4-3-5-7-13(25)27-9-11-14(19)16(21)18(23)17(22)15(11)20/h10H,3-9H2,1-2H3 |
| InChIKey | NDQXTQIMMHLMJK-UHFFFAOYSA-N |
| Mol Weight | 396.35 g/mol |
| Molecular Formula | C18H21F5O4 |
| Exact Mass | 396.136 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3BgqLU0G8DS |
|---|---|
| Name | Pimelic acid, isobutyl pentafluorobenzyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 396.135999967 u |
| Formula | C18H21F5O4 |
| InChI | InChI=1S/C18H21F5O4/c1-10(2)8-26-12(24)6-4-3-5-7-13(25)27-9-11-14(19)16(21)18(23)17(22)15(11)20/h10H,3-9H2,1-2H3 |
| InChIKey | NDQXTQIMMHLMJK-UHFFFAOYSA-N |
| Molecular Weight | 396.354 g/mol |
| SMILES | C(OCC1=C(C(=C(C(=C1F)F)F)F)F)(=O)CCCCCC(OCC(C)C)=O |