| SpectraBase Compound ID | CsyCAwQljwQ |
|---|---|
| InChI | InChI=1S/C8H12O3/c1-8(7(10)11)4-2-3-6(9)5-8/h2-5H2,1H3,(H,10,11) |
| InChIKey | DTHOYTSHAJQOCX-UHFFFAOYSA-N |
| Mol Weight | 156.18 g/mol |
| Molecular Formula | C8H12O3 |
| Exact Mass | 156.078644 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | DGz9s6CMgss |
|---|---|
| Name | 1-Methyl-3-oxocyclohexanecarboxylic acid |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 156.078644243 u |
| Formula | C8H12O3 |
| InChI | InChI=1S/C8H12O3/c1-8(7(10)11)4-2-3-6(9)5-8/h2-5H2,1H3,(H,10,11) |
| InChIKey | DTHOYTSHAJQOCX-UHFFFAOYSA-N |
| Molecular Weight | 156.181 g/mol |
| SMILES | C1CCC(CC1=O)(C(=O)O)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.988634 |