| SpectraBase Compound ID | KiWeGYGR6YT |
|---|---|
| InChI | InChI=1S/C18H20O2/c1-12-5-13(2)8-16(7-12)11-20-18(19)17-9-14(3)6-15(4)10-17/h5-10H,11H2,1-4H3 |
| InChIKey | FQXRRJLLIZJQQS-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 | 8Q4ciBiQCIF |
|---|---|
| Name | Benzoic acid, 3,5-dimethyl-, (3,5-dimethylphenyl)methyl 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/c1-12-5-13(2)8-16(7-12)11-20-18(19)17-9-14(3)6-15(4)10-17/h5-10H,11H2,1-4H3 |
| InChIKey | FQXRRJLLIZJQQS-UHFFFAOYSA-N |
| SMILES | C(OCC1=CC(C)=CC(=C1)C)(=O)C1=CC(C)=CC(=C1)C |