| SpectraBase Compound ID | JdqB1oFwXaq |
|---|---|
| InChI | InChI=1S/C8H12/c1-7-5-3-4-6-8(7)2/h3-4H,5-6H2,1-2H3 |
| InChIKey | QBSFOUVYWBJKBF-UHFFFAOYSA-N |
| Mol Weight | 108.18 g/mol |
| Molecular Formula | C8H12 |
| Exact Mass | 108.0939 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 1rjY3eKHNqU |
|---|---|
| Name | 1,4-Cyclohexadiene, 1,2-dimethyl- |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 108.093900386 u |
| Formula | C8H12 |
| InChI | InChI=1S/C8H12/c1-7-5-3-4-6-8(7)2/h3-4H,5-6H2,1-2H3 |
| InChIKey | QBSFOUVYWBJKBF-UHFFFAOYSA-N |
| Molecular Weight | 108.184 g/mol |
| SMILES | C1=CCC(=C(C1)C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.879829 |