| SpectraBase Compound ID | 1YzCQAXlOks |
|---|---|
| InChI | InChI=1S/C16H14O/c1-13-8-9-15(12-16(13)17-2)11-10-14-6-4-3-5-7-14/h3-9,12H,1-2H3 |
| InChIKey | BXDKBTLHNKXDPU-UHFFFAOYSA-N |
| Mol Weight | 222.29 g/mol |
| Molecular Formula | C16H14O |
| Exact Mass | 222.104465 g/mol |
Raman Spectrum
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| SpectraBase Spectrum ID | GQ9qRe2tqtu |
|---|---|
| Name | 2-Methyl-5-(phenylethynyl)anisole |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 222.104465070 u |
| Formula | C16H14O |
| InChI | InChI=1S/C16H14O/c1-13-8-9-15(12-16(13)17-2)11-10-14-6-4-3-5-7-14/h3-9,12H,1-2H3 |
| InChIKey | BXDKBTLHNKXDPU-UHFFFAOYSA-N |
| Molecular Weight | 222.287 g/mol |
| SMILES | C=1C(=CC=CC1)C#CC=1C=CC(=C(C1)OC)C |
| Spectrum/Structure Validation Score (Raman) | 0.990757 |