| SpectraBase Compound ID | 3xOtqkmt1ZJ |
|---|---|
| InChI | InChI=1S/C17H24O5/c1-3-4-5-6-7-8-14(19)17-12(10-16(21)22-2)9-13(18)11-15(17)20/h9,11,18,20H,3-8,10H2,1-2H3 |
| InChIKey | KYBCYJHRYYNHAT-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 | BHvH8vIdlMD |
|---|---|
| Name | 2-(2-Caprylyl-3,5-dihydroxy-phenyl)acetic acid methyl ester |
| 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/c1-3-4-5-6-7-8-14(19)17-12(10-16(21)22-2)9-13(18)11-15(17)20/h9,11,18,20H,3-8,10H2,1-2H3 |
| InChIKey | KYBCYJHRYYNHAT-UHFFFAOYSA-N |
| SMILES | C(CC=1C(=C(C=C(C1)O)O)C(CCCCCCC)=O)(=O)OC |