| SpectraBase Compound ID | 9bFG49TWOpC |
|---|---|
| InChI | InChI=1S/C8H14O/c1-4-5-7(2)6-8(3)9/h6H,4-5H2,1-3H3/b7-6+ |
| InChIKey | URFGREAPSNSHAH-VOTSOKGWSA-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 | C2AlrxJYR0x |
|---|---|
| Name | 3-Hepten-2-one, 4-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/c1-4-5-7(2)6-8(3)9/h6H,4-5H2,1-3H3/b7-6+ |
| InChIKey | URFGREAPSNSHAH-VOTSOKGWSA-N |
| Molecular Weight | 126.199 g/mol |
| SMILES | C(\C(=C\C(C)=O)C)CC |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.987497 |