| SpectraBase Compound ID | 28Qpwih97so |
|---|---|
| InChI | InChI=1S/C16H12O2/c17-16-15-9-5-4-8-13(15)11-14(18-16)10-12-6-2-1-3-7-12/h1-9,11H,10H2 |
| InChIKey | ZNYDNBPXQLEEFV-UHFFFAOYSA-N |
| Mol Weight | 236.27 g/mol |
| Molecular Formula | C16H12O2 |
| Exact Mass | 236.08373 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | ggj7sfMi60 |
|---|---|
| Name | 3-Benzylisocoumarin |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 236.083729624 u |
| Formula | C16H12O2 |
| InChI | InChI=1S/C16H12O2/c17-16-15-9-5-4-8-13(15)11-14(18-16)10-12-6-2-1-3-7-12/h1-9,11H,10H2 |
| InChIKey | ZNYDNBPXQLEEFV-UHFFFAOYSA-N |
| Molecular Weight | 236.270 g/mol |
| SMILES | C1(=O)OC(=CC=2C=CC=CC12)CC=1C=CC=CC1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.848956 |