| SpectraBase Compound ID | 22rsc9Al6bg |
|---|---|
| InChI | InChI=1S/C16H24O2/c1-10-5-7-13(9-12(3)16(17)18-4)15-11(2)6-8-14(10)15/h9-10,13-14H,5-8H2,1-4H3/b12-9+ |
| InChIKey | OQZLCTPJWLOFKS-FMIVXFBMSA-N |
| Mol Weight | 248.37 g/mol |
| Molecular Formula | C16H24O2 |
| Exact Mass | 248.17763 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 6skwevsr9p2 |
|---|---|
| Name | Valerenic acid, methyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 248.177630011 u |
| Formula | C16H24O2 |
| InChI | InChI=1S/C16H24O2/c1-10-5-7-13(9-12(3)16(17)18-4)15-11(2)6-8-14(10)15/h9-10,13-14H,5-8H2,1-4H3/b12-9+ |
| InChIKey | OQZLCTPJWLOFKS-FMIVXFBMSA-N |
| Molecular Weight | 248.366 g/mol |
| SMILES | C1CC(C2C(C1\C=C/(C)C(=O)OC)=C(C)CC2)C |