| SpectraBase Compound ID | AJ8mkhlPz2A |
|---|---|
| InChI | InChI=1S/C17H24O5/c1-9-7-15-14(11(3)17(20)22-15)6-5-13(9)16(8-10(2)18)21-12(4)19/h5,9,11,14-16H,6-8H2,1-4H3 |
| InChIKey | XXKCCBFCBFYRGB-UHFFFAOYSA-N |
| Mol Weight | 308.37 g/mol |
| Molecular Formula | C17H24O5 |
| Exact Mass | 308.162374 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | b08qerWbcA |
|---|---|
| Name | Xanthatin, 1'-acetoxy-3-methyl-3-demethylene-1',2'-dihydro- |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 308.162373868 u |
| Formula | C17H24O5 |
| InChI | InChI=1S/C17H24O5/c1-9-7-15-14(11(3)17(20)22-15)6-5-13(9)16(8-10(2)18)21-12(4)19/h5,9,11,14-16H,6-8H2,1-4H3 |
| InChIKey | XXKCCBFCBFYRGB-UHFFFAOYSA-N |
| SMILES | C1(CC2OC(=O)C(C2CC=C1C(CC(C)=O)OC(C)=O)C)C |