| SpectraBase Compound ID | IbT2aUNNIzk |
|---|---|
| InChI | InChI=1S/C8H14O/c1-4-7(2)5-6-8(3)9/h5-7H,4H2,1-3H3/b6-5+ |
| InChIKey | QDUQNQQMHZNNTG-AATRIKPKSA-N |
| Mol Weight | 126.2 g/mol |
| Molecular Formula | C8H14O |
| Exact Mass | 126.104465 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | ApYPLp0wnyC |
|---|---|
| Name | 3-Hepten-2-one, 5-methyl- |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 126.104465070 u |
| Formula | C8H14O |
| InChI | InChI=1S/C8H14O/c1-4-7(2)5-6-8(3)9/h5-7H,4H2,1-3H3/b6-5+ |
| InChIKey | QDUQNQQMHZNNTG-AATRIKPKSA-N |
| Molecular Weight | 126.199 g/mol |
| SMILES | CCC(\C=C\C(C)=O)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.977845 |