| SpectraBase Compound ID | BWW0XOkxZ0j |
|---|---|
| InChI | InChI=1S/C18H20O2/c1-15-8-7-12-17(14-15)20-18(19)13-6-5-11-16-9-3-2-4-10-16/h2-4,7-10,12,14H,5-6,11,13H2,1H3 |
| InChIKey | XITFYZFKGYNNNR-UHFFFAOYSA-N |
| Mol Weight | 268.36 g/mol |
| Molecular Formula | C18H20O2 |
| Exact Mass | 268.14633 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | ASj27C4SNeW |
|---|---|
| Name | 5-Phenylvaleric acid, 3-methylphenyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 268.146329882 u |
| Formula | C18H20O2 |
| InChI | InChI=1S/C18H20O2/c1-15-8-7-12-17(14-15)20-18(19)13-6-5-11-16-9-3-2-4-10-16/h2-4,7-10,12,14H,5-6,11,13H2,1H3 |
| InChIKey | XITFYZFKGYNNNR-UHFFFAOYSA-N |
| SMILES | C(CCC(OC1=CC(C)=CC=C1)=O)CC=1C=CC=CC1 |