| SpectraBase Compound ID | GtWb9GYKz1v |
|---|---|
| InChI | InChI=1S/C17H16O7/c1-8-4-10(18)6-12(19)14(8)17(22)24-11-5-9(2)15(16(20)21)13(7-11)23-3/h4-7,18-19H,1-3H3,(H,20,21) |
| InChIKey | UTRDBWSXSQQDOY-UHFFFAOYSA-N |
| Mol Weight | 332.31 g/mol |
| Molecular Formula | C17H16O7 |
| Exact Mass | 332.089603 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | JTvRT2LaYGh |
|---|---|
| Name | 2'-o-Methyllecanoric acid |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 332.089602848 u |
| Formula | C17H16O7 |
| InChI | InChI=1S/C17H16O7/c1-8-4-10(18)6-12(19)14(8)17(22)24-11-5-9(2)15(16(20)21)13(7-11)23-3/h4-7,18-19H,1-3H3,(H,20,21) |
| InChIKey | UTRDBWSXSQQDOY-UHFFFAOYSA-N |
| Molecular Weight | 332.308 g/mol |
| SMILES | C=1(C(OC2=CC(OC)=C(C(=C2)C)C(=O)O)=O)C(=CC(=CC1C)O)O |