| SpectraBase Compound ID | HdnZ0DnwISB |
|---|---|
| InChI | InChI=1S/C10H16O2/c1-7-4-5-8(11)10(2,3)9(12)6-7/h7H,4-6H2,1-3H3 |
| InChIKey | AVRZKVUQKXUOQG-UHFFFAOYSA-N |
| Mol Weight | 168.24 g/mol |
| Molecular Formula | C10H16O2 |
| Exact Mass | 168.11503 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | FnZfuMzthJ5 |
|---|---|
| Name | 2,2,5-Trimethylcycloheptane-1,3-dione |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 168.115029753 u |
| Formula | C10H16O2 |
| InChI | InChI=1S/C10H16O2/c1-7-4-5-8(11)10(2,3)9(12)6-7/h7H,4-6H2,1-3H3 |
| InChIKey | AVRZKVUQKXUOQG-UHFFFAOYSA-N |
| Molecular Weight | 168.236 g/mol |
| SMILES | C1(C(C(CC(CC1)C)=O)(C)C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.902101 |