| SpectraBase Compound ID | 7RKiQB8G91A |
|---|---|
| InChI | InChI=1S/C21H32O/c1-14(22)17-9-10-18-16-8-7-15-6-4-5-12-20(15,2)19(16)11-13-21(17,18)3/h7,16-19H,4-6,8-13H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 |
| InChIKey | FCYQTGCEDUOHLT-LEKSSAKUSA-N |
| Mol Weight | 300.5 g/mol |
| Molecular Formula | C21H32O |
| Exact Mass | 300.245316 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | JoPgg9XToZA |
|---|---|
| Name | 3-Deoxypregnenlone |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 300.245315649 u |
| Formula | C21H32O |
| InChI | InChI=1S/C21H32O/c1-14(22)17-9-10-18-16-8-7-15-6-4-5-12-20(15,2)19(16)11-13-21(17,18)3/h7,16-19H,4-6,8-13H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 |
| InChIKey | FCYQTGCEDUOHLT-LEKSSAKUSA-N |
| SMILES | C1CC[C@]2(C(C1)=CC[C@@]1([C@@]2(CC[C@]2([C@]1(CC[C@@]2(C(C)=O)[H])[H])C)[H])[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.964515 |