| SpectraBase Compound ID | 4ekBlVmB5Ta |
|---|---|
| InChI | InChI=1S/C17H20O5/c1-8-4-5-12-9(2)17(20)22-16(12)15-11(7-21-10(3)18)6-13(19)14(8)15/h6,9,12,15-16H,4-5,7H2,1-3H3/t9-,12-,15-,16-/m0/s1 |
| InChIKey | NYACCYGGJWMVJU-OPCDTGPFSA-N |
| Mol Weight | 304.34 g/mol |
| Molecular Formula | C17H20O5 |
| Exact Mass | 304.131074 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | LAtewz2O0tX |
|---|---|
| Name | Jacquinelin acetate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 304.131073739 u |
| Formula | C17H20O5 |
| InChI | InChI=1S/C17H20O5/c1-8-4-5-12-9(2)17(20)22-16(12)15-11(7-21-10(3)18)6-13(19)14(8)15/h6,9,12,15-16H,4-5,7H2,1-3H3/t9-,12-,15-,16-/m0/s1 |
| InChIKey | NYACCYGGJWMVJU-OPCDTGPFSA-N |
| Molecular Weight | 304.342 g/mol |
| SMILES | C(OC(=O)C)C=1[C@@]2([C@]3([H])[C@@]([H])(CCC(C)=C2C(=O)C1)[C@](C)(C(=O)O3)[H])[H] |