| SpectraBase Compound ID | 5IE47EHFstL |
|---|---|
| InChI | InChI=1S/C7H10O2/c1-5-4-6(8)2-3-7(5)9/h5H,2-4H2,1H3 |
| InChIKey | QRDRHCQVKCDSJY-UHFFFAOYSA-N |
| Mol Weight | 126.15 g/mol |
| Molecular Formula | C7H10O2 |
| Exact Mass | 126.06808 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | GqTUpaPtEr3 |
|---|---|
| Name | 1,4-Cyclohexanedione, 2-methyl- |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 126.068079560 u |
| Formula | C7H10O2 |
| InChI | InChI=1S/C7H10O2/c1-5-4-6(8)2-3-7(5)9/h5H,2-4H2,1H3 |
| InChIKey | QRDRHCQVKCDSJY-UHFFFAOYSA-N |
| Molecular Weight | 126.155 g/mol |
| SMILES | C1(C(CC(CC1)=O)C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.89323 |