| SpectraBase Compound ID | JKYMYqabW5D |
|---|---|
| InChI | InChI=1S/C17H12O3/c1-11(18)15-13-9-5-6-10-14(13)17(19)20-16(15)12-7-3-2-4-8-12/h2-10H,1H3 |
| InChIKey | HHBKSVMBZCQDGK-UHFFFAOYSA-N |
| Mol Weight | 264.28 g/mol |
| Molecular Formula | C17H12O3 |
| Exact Mass | 264.078644 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 1m79REYUiZ6 |
|---|---|
| Name | 4-Acetyl-3-(phenyl)-isocoumarin |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 264.078644243 u |
| Formula | C17H12O3 |
| InChI | InChI=1S/C17H12O3/c1-11(18)15-13-9-5-6-10-14(13)17(19)20-16(15)12-7-3-2-4-8-12/h2-10H,1H3 |
| InChIKey | HHBKSVMBZCQDGK-UHFFFAOYSA-N |
| SMILES | C1(=C(C=2C=CC=CC2C(O1)=O)C(=O)C)C1=CC=CC=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.867657 |