| SpectraBase Spectrum ID |
1jfLXJtgzUR |
| Name |
3-Buten-2-one, 4-[5-(acetyloxy)-2,6,6-trimethyl-1-cyclohexen-1-yl]-, [S-(E)]- |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
250.156894565 u |
| Formula |
C15H22O3 |
| InChI |
InChI=1S/C15H22O3/c1-10-6-9-14(18-12(3)17)15(4,5)13(10)8-7-11(2)16/h7-8,14H,6,9H2,1-5H3/b8-7+/t14-/m0/s1 |
| InChIKey |
STKBAIVJXCAZHZ-NPQIQWPPSA-N |
| Molecular Weight |
250.338 g/mol |
| SMILES |
C=1(C([C@@](OC(=O)C)(CCC1C)[H])(C)C)\C=C\C(=O)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.909006 |
![3-Buten-2-one, 4-[5-(acetyloxy)-2,6,6-trimethyl-1-cyclohexen-1-yl]-, [S-(E)]-](/api/spectrum/1jfLXJtgzUR/structure.png?h=300&w=458 "3-Buten-2-one, 4-[5-(acetyloxy)-2,6,6-trimethyl-1-cyclohexen-1-yl]-, [S-(E)]-")
