| SpectraBase Compound ID | 8BEZV6z2mYS |
|---|---|
| InChI | InChI=1S/C7H12O2/c1-6(8)4-3-5-7(2)9/h3-5H2,1-2H3 |
| InChIKey | VAIFYHGFLAPCON-UHFFFAOYSA-N |
| Mol Weight | 128.17 g/mol |
| Molecular Formula | C7H12O2 |
| Exact Mass | 128.08373 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | IshocFS0i3R |
|---|---|
| Name | 2,6-Heptanedione |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 128.083729624 u |
| Formula | C7H12O2 |
| InChI | InChI=1S/C7H12O2/c1-6(8)4-3-5-7(2)9/h3-5H2,1-2H3 |
| InChIKey | VAIFYHGFLAPCON-UHFFFAOYSA-N |
| SMILES | CC(CCCC(C)=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.984312 |