| SpectraBase Compound ID | 7LLSIiCEG1x |
|---|---|
| InChI | InChI=1S/C30H51BrO/c1-24(2)14-11-17-27(5)20-12-18-25(3)15-9-10-16-26(4)19-13-21-28(6)22-23-29(31)30(7,8)32/h14-16,20-21,29,32H,9-13,17-19,22-23H2,1-8H3/b25-15+,26-16+,27-20+,28-21+ |
| InChIKey | SEHOIWDWIVFYAI-BANQPHDMSA-N |
| Mol Weight | 507.6 g/mol |
| Molecular Formula | C30H51BrO |
| Exact Mass | 506.312329 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 3H1uYMjII9D |
|---|---|
| Name | 3-Bromo-2-hydroxy-2,3-dihydro-squalene |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 506.312329261 u |
| Formula | C30H51BrO |
| InChI | InChI=1S/C30H51BrO/c1-24(2)14-11-17-27(5)20-12-18-25(3)15-9-10-16-26(4)19-13-21-28(6)22-23-29(31)30(7,8)32/h14-16,20-21,29,32H,9-13,17-19,22-23H2,1-8H3/b25-15+,26-16+,27-20+,28-21+ |
| InChIKey | SEHOIWDWIVFYAI-BANQPHDMSA-N |
| Molecular Weight | 507.641 g/mol |
| SMILES | C(O)(C(CC\C(=C\CC\C(=C\CC\C=C\(CC\C=C\(CCC=C(C)C)C)C)C)C)Br)(C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.957442 |