![Cholesterol 3.beta.-o-[2-chloroethyl]- ether](/api/spectrum/HklBrp88uoO/structure.png?h=300&w=458 "Cholesterol 3.beta.-o-[2-chloroethyl]- ether")
| SpectraBase Compound ID | Jn5eb10TBbU |
|---|---|
| InChI | InChI=1S/C29H49ClO/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(31-18-17-30)13-15-28(22,4)27(24)14-16-29(25,26)5/h9,20-21,23-27H,6-8,10-19H2,1-5H3/t21-,23+,24+,25-,26+,27+,28+,29-/m1/s1 |
| InChIKey | WTPUAOBDIFVQRT-AXYOXNHISA-N |
| Mol Weight | 449.2 g/mol |
| Molecular Formula | C29H49ClO |
| Exact Mass | 448.347194 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | HklBrp88uoO |
|---|---|
| Name | Cholesterol 3.beta.-o-[2-chloroethyl]- ether |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 448.347193897 u |
| Formula | C29H49ClO |
| InChI | InChI=1S/C29H49ClO/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(31-18-17-30)13-15-28(22,4)27(24)14-16-29(25,26)5/h9,20-21,23-27H,6-8,10-19H2,1-5H3/t21-,23+,24+,25-,26+,27+,28+,29-/m1/s1 |
| InChIKey | WTPUAOBDIFVQRT-AXYOXNHISA-N |
| Molecular Weight | 449.163 g/mol |
| SMILES | C1[C@@](CC=2[C@](C1)([C@]1(CC[C@]3([C@]([C@]1([H])CC2)(CC[C@@]3([C@](C)(CCCC(C)C)[H])[H])[H])C)[H])C)(OCCCl)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.929678 |