| SpectraBase Compound ID | FGWamBwcipH |
|---|---|
| InChI | InChI=1S/C10H10O3/c1-7-2-3-9-10(4-7)13-6-8(11)5-12-9/h2-4H,5-6H2,1H3 |
| InChIKey | SWUIQEBPZIHZQS-UHFFFAOYSA-N |
| Mol Weight | 178.19 g/mol |
| Molecular Formula | C10H10O3 |
| Exact Mass | 178.062994 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 49EpaAEbf00 |
|---|---|
| Name | 7-Methyl-2H-benzo[B][1,4]dioxepin-3(4H)-one |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 178.062994179 u |
| Formula | C10H10O3 |
| InChI | InChI=1S/C10H10O3/c1-7-2-3-9-10(4-7)13-6-8(11)5-12-9/h2-4H,5-6H2,1H3 |
| InChIKey | SWUIQEBPZIHZQS-UHFFFAOYSA-N |
| Molecular Weight | 178.187 g/mol |
| SMILES | CC1=CC2=C(OCC(=O)CO2)C=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.963816 |