| SpectraBase Compound ID | IJFuRtC9gl3 |
|---|---|
| InChI | InChI=1S/C21H32O3/c1-13(2)15-6-7-19(3)8-9-20(4)16(18(15)19)10-17-14(12-22)11-21(20,23-5)24-17/h11,13,16-17,22H,6-10,12H2,1-5H3/t16-,17+,19-,20-,21+/m1/s1 |
| InChIKey | XWRZOORAIWXSTJ-ZVXZJYCBSA-N |
| Mol Weight | 332.5 g/mol |
| Molecular Formula | C21H32O3 |
| Exact Mass | 332.235145 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 2qNm8N2Lkl8 |
|---|---|
| Name | Cyathin A3 methyl ketal |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 332.235144887 u |
| Formula | C21H32O3 |
| InChI | InChI=1S/C21H32O3/c1-13(2)15-6-7-19(3)8-9-20(4)16(18(15)19)10-17-14(12-22)11-21(20,23-5)24-17/h11,13,16-17,22H,6-10,12H2,1-5H3/t16-,17+,19-,20-,21+/m1/s1 |
| InChIKey | XWRZOORAIWXSTJ-ZVXZJYCBSA-N |
| Molecular Weight | 332.484 g/mol |
| SMILES | C1[C@]2(CCC(=C2[C@]2([H])[C@](C1)(C)[C@@]1(C=C([C@@](C2)([H])O1)CO)OC)C(C)C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.93507 |