| SpectraBase Compound ID | 3vvK1phqLMv |
|---|---|
| InChI | InChI=1S/C22H36O4/c1-8-21(6)18(25-14(2)23)13-16-20(5)11-10-17(24)19(3,4)15(20)9-12-22(16,7)26-21/h8,15-18,24H,1,9-13H2,2-7H3/t15-,16+,17-,18-,20-,21+,22+/m1/s1 |
| InChIKey | LAWSULYLFXHAJD-LMIIEUPDSA-N |
| Mol Weight | 364.5 g/mol |
| Molecular Formula | C22H36O4 |
| Exact Mass | 364.26136 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | BfR6hLDFJ0b |
|---|---|
| Name | 12-Acetylvarodiol |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 364.261359635 u |
| Formula | C22H36O4 |
| InChI | InChI=1S/C22H36O4/c1-8-21(6)18(25-14(2)23)13-16-20(5)11-10-17(24)19(3,4)15(20)9-12-22(16,7)26-21/h8,15-18,24H,1,9-13H2,2-7H3/t15-,16+,17-,18-,20-,21+,22+/m1/s1 |
| InChIKey | LAWSULYLFXHAJD-LMIIEUPDSA-N |
| Molecular Weight | 364.526 g/mol |
| SMILES | [C@]1(O)(CC[C@@]2([C@@](C1(C)C)(CC[C@]1([C@]2(C[C@]([C@@](O1)(C=C)C)(OC(=O)C)[H])[H])C)[H])C)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.954807 |