| SpectraBase Compound ID | DoA3V7RAC8o |
|---|---|
| InChI | InChI=1S/C31H54O2/c1-20(2)9-8-10-22(5)26-13-14-27-25-12-11-23-19-24(33-29(32)21(3)4)15-17-30(23,6)28(25)16-18-31(26,27)7/h20-28H,8-19H2,1-7H3/t22-,23-,24-,25+,26-,27+,28+,30+,31-/m1/s1 |
| InChIKey | YIVKKUISDHKUES-YPOIPBFHSA-N |
| Mol Weight | 458.8 g/mol |
| Molecular Formula | C31H54O2 |
| Exact Mass | 458.412381 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | CW4T0UtLYN6 |
|---|---|
| Name | 5.beta.-Cholestan-3.alpha.-ol, 2-methylpropionate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 458.412380977 u |
| Formula | C31H54O2 |
| InChI | InChI=1S/C31H54O2/c1-20(2)9-8-10-22(5)26-13-14-27-25-12-11-23-19-24(33-29(32)21(3)4)15-17-30(23,6)28(25)16-18-31(26,27)7/h20-28H,8-19H2,1-7H3/t22-,23-,24-,25+,26-,27+,28+,30+,31-/m1/s1 |
| InChIKey | YIVKKUISDHKUES-YPOIPBFHSA-N |
| Molecular Weight | 458.771 g/mol |
| SMILES | [C@@]1(CC[C@@]2(C)[C@@](C1)(CC[C@]1([C@@]3(CC[C@@]([C@@]3(C)CC[C@]21[H])([C@@](CCCC(C)C)(C)[H])[H])[H])[H])[H])(OC(C(C)C)=O)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.823178 |