| SpectraBase Compound ID | C3CxciaNtBE |
|---|---|
| InChI | InChI=1S/C27H31F5O2/c1-5-25(2)12-9-17-15(13-25)7-8-18-26(17,3)10-6-11-27(18,4)24(33)34-14-16-19(28)21(30)23(32)22(31)20(16)29/h5,13,17-18H,1,6-12,14H2,2-4H3/t17?,18?,25-,26-,27-/m1/s1 |
| InChIKey | FFQZEJHCWJWEJG-FJKIEUDSSA-N |
| Mol Weight | 482.54 g/mol |
| Molecular Formula | C27H31F5O2 |
| Exact Mass | 482.224421 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 8HOCngs3yC2 |
|---|---|
| Name | Pimaric acid pentafluorobenzyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 482.224421051 u |
| Formula | C27H31F5O2 |
| InChI | InChI=1S/C27H31F5O2/c1-5-25(2)12-9-17-15(13-25)7-8-18-26(17,3)10-6-11-27(18,4)24(33)34-14-16-19(28)21(30)23(32)22(31)20(16)29/h5,13,17-18H,1,6-12,14H2,2-4H3/t17?,18?,25-,26-,27-/m1/s1 |
| InChIKey | FFQZEJHCWJWEJG-FJKIEUDSSA-N |
| Molecular Weight | 482.535 g/mol |
| SMILES | C1(=C(C(F)=C(C(=C1F)F)F)F)COC([C@]1(C2[C@](C3CC[C@](C=C3CC2)(C=C)C)(C)CCC1)C)=O |