| SpectraBase Compound ID | 3zw2enVBjVj |
|---|---|
| InChI | InChI=1S/C12H12O/c13-12-9-3-1-2-6-10-7-4-5-8-11(10)12/h2,4-8H,1,3,9H2/b6-2- |
| InChIKey | ISTABYCMGAFLDQ-KXFIGUGUSA-N |
| Mol Weight | 172.23 g/mol |
| Molecular Formula | C12H12O |
| Exact Mass | 172.088815 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 1ZMRLOX5S2l |
|---|---|
| Name | 5(6H)-Benzocyclooctenone, 7,8-dihydro- |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 172.088815005 u |
| Formula | C12H12O |
| InChI | InChI=1S/C12H12O/c13-12-9-3-1-2-6-10-7-4-5-8-11(10)12/h2,4-8H,1,3,9H2/b6-2- |
| InChIKey | ISTABYCMGAFLDQ-KXFIGUGUSA-N |
| Molecular Weight | 172.227 g/mol |
| SMILES | C=12C(=O)CCC\C=C/C2=CC=CC1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.974819 |