| SpectraBase Compound ID | IhlIioylJ7n |
|---|---|
| InChI | InChI=1S/C6H6O/c1-2-4-6-7-5-3-1/h1-6H |
| InChIKey | ATYBXHSAIOKLMG-UHFFFAOYSA-N |
| Mol Weight | 94.11 g/mol |
| Molecular Formula | C6H6O |
| Exact Mass | 94.041865 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 5dxkrgrc6Tg |
|---|---|
| Name | Oxepine |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 94.041864812 u |
| Formula | C6H6O |
| InChI | InChI=1S/C6H6O/c1-2-4-6-7-5-3-1/h1-6H |
| InChIKey | ATYBXHSAIOKLMG-UHFFFAOYSA-N |
| Molecular Weight | 94.113 g/mol |
| SMILES | C=1OC=CC=CC1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.936969 |