| SpectraBase Compound ID | IUSf0D4eJ3X |
|---|---|
| InChI | InChI=1S/C21H30O/c1-4-14-6-8-18-17-7-5-15-13-16(22)9-11-21(15,3)19(17)10-12-20(14,18)2/h5,7,13-14,17-19H,4,6,8-12H2,1-3H3/t14-,17-,18-,19-,20+,21-/m0/s1 |
| InChIKey | OHFYLRRECABVSF-NWSAAYAGSA-N |
| Mol Weight | 298.47 g/mol |
| Molecular Formula | C21H30O |
| Exact Mass | 298.229666 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 3OEDve59PQD |
|---|---|
| Name | 4,6-Pregnadien-3-one |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 298.229665585 u |
| Formula | C21H30O |
| InChI | InChI=1S/C21H30O/c1-4-14-6-8-18-17-7-5-15-13-16(22)9-11-21(15,3)19(17)10-12-20(14,18)2/h5,7,13-14,17-19H,4,6,8-12H2,1-3H3/t14-,17-,18-,19-,20+,21-/m0/s1 |
| InChIKey | OHFYLRRECABVSF-NWSAAYAGSA-N |
| SMILES | [C@]12(C(C=C[C@@]3([C@@]2(CC[C@@]2([C@@](CC)(CC[C@@]32[H])[H])C)[H])[H])=CC(CC1)=O)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.824417 |