| SpectraBase Compound ID | JyHuKbc7Py4 |
|---|---|
| InChI | InChI=1S/C12H18O/c1-6-12(4,5)9-11(13)8-7-10(2)3/h6-8H,1-2,9H2,3-5H3/b8-7+ |
| InChIKey | CEHRCXMFXJRJQD-BQYQJAHWSA-N |
| Mol Weight | 178.27 g/mol |
| Molecular Formula | C12H18O |
| Exact Mass | 178.135765 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | BZMJtjeNQMD |
|---|---|
| Name | 2,7,7-Trimethyl-1,3,8-nonatrien-5-one |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 178.135765199 u |
| Formula | C12H18O |
| InChI | InChI=1S/C12H18O/c1-6-12(4,5)9-11(13)8-7-10(2)3/h6-8H,1-2,9H2,3-5H3/b8-7+ |
| InChIKey | CEHRCXMFXJRJQD-BQYQJAHWSA-N |
| Molecular Weight | 178.275 g/mol |
| SMILES | C(\C=C\C(=C)C)(=O)CC(C=C)(C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.878701 |