| SpectraBase Spectrum ID |
DsXeQLlHf3N |
| Name |
3-Cyclohexene-1,2-diol, 4-[5-(acetyloxy)-3-methyl-3-penten-1-ynyl]-3,5,5-trimethyl-, 1-acetate, [1S-[1.alpha.,2.alpha.,4(E)]]- |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
334.178023932 u |
| Formula |
C19H26O5 |
| InChI |
InChI=1S/C19H26O5/c1-12(9-10-23-14(3)20)7-8-16-13(2)18(22)17(24-15(4)21)11-19(16,5)6/h9,17-18,22H,10-11H2,1-6H3/b12-9+/t17-,18+/m0/s1 |
| InChIKey |
AGDLSMBKNNEKBI-HZOVXUMNSA-N |
| Molecular Weight |
334.412 g/mol |
| SMILES |
C1(C#C\C(=C\COC(=O)C)C)=C([C@@](O)([C@](CC1(C)C)(OC(=O)C)[H])[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.893872 |
![3-Cyclohexene-1,2-diol, 4-[5-(acetyloxy)-3-methyl-3-penten-1-ynyl]-3,5,5-trimethyl-, 1-acetate, [1S-[1.alpha.,2.alpha.,4(E)]]-](/api/spectrum/DsXeQLlHf3N/structure.png?h=300&w=458 "3-Cyclohexene-1,2-diol, 4-[5-(acetyloxy)-3-methyl-3-penten-1-ynyl]-3,5,5-trimethyl-, 1-acetate, [1S-[1.alpha.,2.alpha.,4(E)]]-")
