| SpectraBase Compound ID | AtyjDrQtamF |
|---|---|
| InChI | InChI=1S/C10H18O2/c1-10(2,3)8-4-5-9(11)12-7-6-8/h8H,4-7H2,1-3H3 |
| InChIKey | XFKCBMHHCWKGMQ-UHFFFAOYSA-N |
| Mol Weight | 170.25 g/mol |
| Molecular Formula | C10H18O2 |
| Exact Mass | 170.13068 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | vAGirxJUAA |
|---|---|
| Name | 2-Oxepanone, 5-(1,1-dimethylethyl)- |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 170.130679818 u |
| Formula | C10H18O2 |
| InChI | InChI=1S/C10H18O2/c1-10(2,3)8-4-5-9(11)12-7-6-8/h8H,4-7H2,1-3H3 |
| InChIKey | XFKCBMHHCWKGMQ-UHFFFAOYSA-N |
| Molecular Weight | 170.252 g/mol |
| SMILES | C1CC(C(C)(C)C)CCC(O1)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.970694 |