| SpectraBase Compound ID | 1XcpFbeFtvJ |
|---|---|
| InChI | InChI=1S/C7H12O/c1-5-4-6(8)7(5,2)3/h5H,4H2,1-3H3/t5-/m1/s1 |
| InChIKey | XCNUTNIUANPMKW-RXMQYKEDSA-N |
| Mol Weight | 112.17 g/mol |
| Molecular Formula | C7H12O |
| Exact Mass | 112.088815 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | ET4VrU5XBMx |
|---|---|
| Name | 2,2,3-Trimethylcyclobutanone |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 112.088815005 u |
| Formula | C7H12O |
| InChI | InChI=1S/C7H12O/c1-5-4-6(8)7(5,2)3/h5H,4H2,1-3H3/t5-/m1/s1 |
| InChIKey | XCNUTNIUANPMKW-RXMQYKEDSA-N |
| Molecular Weight | 112.172 g/mol |
| SMILES | C1(=O)C(C)(C)[C@@](C1)(C)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.814769 |