| SpectraBase Compound ID | Dq49v4j8YBz |
|---|---|
| InChI | InChI=1S/C15H14O2/c1-11-8-9-14(10-12(11)2)17-15(16)13-6-4-3-5-7-13/h3-10H,1-2H3 |
| InChIKey | NRZNGWLWIRTEOH-UHFFFAOYSA-N |
| Mol Weight | 226.27 g/mol |
| Molecular Formula | C15H14O2 |
| Exact Mass | 226.09938 g/mol |
Raman Spectrum
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| SpectraBase Spectrum ID | CXwNu955gn2 |
|---|---|
| Name | 3,4-Xylenol, benzoate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 226.099379689 u |
| Formula | C15H14O2 |
| InChI | InChI=1S/C15H14O2/c1-11-8-9-14(10-12(11)2)17-15(16)13-6-4-3-5-7-13/h3-10H,1-2H3 |
| InChIKey | NRZNGWLWIRTEOH-UHFFFAOYSA-N |
| Molecular Weight | 226.275 g/mol |
| SMILES | C=1C(=CC=C(C1C)C)OC(C=1C=CC=CC1)=O |
| Spectrum/Structure Validation Score (Raman) | 0.940544 |