| SpectraBase Compound ID | 1vTDQbH0XsN |
|---|---|
| InChI | InChI=1S/C22H29F5O4/c1-2-3-4-5-6-10-13-30-16(28)11-8-7-9-12-17(29)31-14-15-18(23)20(25)22(27)21(26)19(15)24/h2-14H2,1H3 |
| InChIKey | BNFWYMNNBRRPKB-UHFFFAOYSA-N |
| Mol Weight | 452.46 g/mol |
| Molecular Formula | C22H29F5O4 |
| Exact Mass | 452.1986 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | IblRQ9moEdC |
|---|---|
| Name | Pimelic acid, octyl pentafluorobenzyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 452.198600225 u |
| Formula | C22H29F5O4 |
| InChI | InChI=1S/C22H29F5O4/c1-2-3-4-5-6-10-13-30-16(28)11-8-7-9-12-17(29)31-14-15-18(23)20(25)22(27)21(26)19(15)24/h2-14H2,1H3 |
| InChIKey | BNFWYMNNBRRPKB-UHFFFAOYSA-N |
| Molecular Weight | 452.462 g/mol |
| SMILES | C(OCC1=C(C(=C(C(=C1F)F)F)F)F)(=O)CCCCCC(OCCCCCCCC)=O |