| SpectraBase Compound ID | VQw4FQzTCA |
|---|---|
| InChI | InChI=1S/C13H16/c1-10(2)12-7-5-6-8-13(9-12)11(3)4/h5-8H,1,3,9H2,2,4H3 |
| InChIKey | XNQKJMHBWGAFSQ-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 | 9XXIugIUMIJ |
|---|---|
| Name | 1,6-di(1-Methylvinyl)cyclohepta-1,3,5-triene |
| 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/c1-10(2)12-7-5-6-8-13(9-12)11(3)4/h5-8H,1,3,9H2,2,4H3 |
| InChIKey | XNQKJMHBWGAFSQ-UHFFFAOYSA-N |
| Molecular Weight | 172.271 g/mol |
| SMILES | C=1(CC(C(=C)C)=CC=CC1)C(=C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.863526 |