| SpectraBase Compound ID | C41ZbR0QXPY |
|---|---|
| InChI | InChI=1S/C27H43ClO/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(28)24(29)14-16-27(23,5)22(19)13-15-26(20,21)4/h17-22H,6-16H2,1-5H3/t18-,19+,20-,21+,22+,26-,27-/m1/s1 |
| InChIKey | SDJLSMWANITDPE-OLZFZNDLSA-N |
| Mol Weight | 419.1 g/mol |
| Molecular Formula | C27H43ClO |
| Exact Mass | 418.300244 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 807RRBtf4rF |
|---|---|
| Name | 4-Chlorocholest-4-en-3-one |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 418.300243704 u |
| Formula | C27H43ClO |
| InChI | InChI=1S/C27H43ClO/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(28)24(29)14-16-27(23,5)22(19)13-15-26(20,21)4/h17-22H,6-16H2,1-5H3/t18-,19+,20-,21+,22+,26-,27-/m1/s1 |
| InChIKey | SDJLSMWANITDPE-OLZFZNDLSA-N |
| Molecular Weight | 419.093 g/mol |
| SMILES | C1(CC[C@]2(C(=C1Cl)CC[C@@]1([C@@]2(CC[C@]2([C@]1(CC[C@@]2([C@@](CCCC(C)C)(C)[H])[H])[H])C)[H])[H])C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.885357 |