| SpectraBase Compound ID | 3YvPa4h6HRA |
|---|---|
| InChI | InChI=1S/C13H16/c1-3-7-12-9-5-6-10-13(11-12)8-4-2/h3-6,9-10H,1-2,7-8,11H2 |
| InChIKey | IDSTXLJCBIEXIK-UHFFFAOYSA-N |
| Mol Weight | 172.27 g/mol |
| Molecular Formula | C13H16 |
| Exact Mass | 172.125201 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 1MOsWFIkJZ0 |
|---|---|
| Name | 1,3,5-Cycloheptatriene, 1,6-di-2-propenyl- |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 172.125200515 u |
| Formula | C13H16 |
| InChI | InChI=1S/C13H16/c1-3-7-12-9-5-6-10-13(11-12)8-4-2/h3-6,9-10H,1-2,7-8,11H2 |
| InChIKey | IDSTXLJCBIEXIK-UHFFFAOYSA-N |
| Molecular Weight | 172.271 g/mol |
| SMILES | C1(=CC=CC=C(C1)CC=C)CC=C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.929442 |