| SpectraBase Compound ID | DgX5LlHJWRy |
|---|---|
| InChI | InChI=1S/C7H12O2/c1-6-4-2-3-5-9-7(6)8/h6H,2-5H2,1H3/t6-/m1/s1 |
| InChIKey | IYBOGQYZTIIPNI-ZCFIWIBFSA-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 | KLmcU5izTPf |
|---|---|
| Name | (R)-3-Methyloxepan-2-one |
| 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/c1-6-4-2-3-5-9-7(6)8/h6H,2-5H2,1H3/t6-/m1/s1 |
| InChIKey | IYBOGQYZTIIPNI-ZCFIWIBFSA-N |
| SMILES | C1(OCCCC[C@]1(C)[H])=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.957919 |