| SpectraBase Compound ID | 34EbTxwR5vR |
|---|---|
| InChI | InChI=1S/C16H18O7/c1-9(21-10(2)17)7-15(20)14-8-13(22-11(3)18)5-6-16(14)23-12(4)19/h5-6,8-9H,7H2,1-4H3 |
| InChIKey | TWWFGVDHMYIERZ-UHFFFAOYSA-N |
| Mol Weight | 322.31 g/mol |
| Molecular Formula | C16H18O7 |
| Exact Mass | 322.105253 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | LxyrBDokaH5 |
|---|---|
| Name | 1-Butanone, 1-(2,5-dihydroxyphenyl)-3-hydroxy-, triacetate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 322.105252913 u |
| Formula | C16H18O7 |
| InChI | InChI=1S/C16H18O7/c1-9(21-10(2)17)7-15(20)14-8-13(22-11(3)18)5-6-16(14)23-12(4)19/h5-6,8-9H,7H2,1-4H3 |
| InChIKey | TWWFGVDHMYIERZ-UHFFFAOYSA-N |
| Molecular Weight | 322.313 g/mol |
| SMILES | C1(OC(=O)C)=CC=C(OC(=O)C)C=C1C(=O)CC(OC(=O)C)C |