| SpectraBase Spectrum ID |
JndLNJFCcQU |
| Name |
Pentanoic acid, 5,5-dimethyl-3-oxo-1-cyclohexen-1-yl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
224.141244501 u |
| Formula |
C13H20O3 |
| InChI |
InChI=1S/C13H20O3/c1-4-5-6-12(15)16-11-7-10(14)8-13(2,3)9-11/h7H,4-6,8-9H2,1-3H3 |
| InChIKey |
CYXVEUNAXZZUPL-UHFFFAOYSA-N |
| Molecular Weight |
224.300 g/mol |
| SMILES |
C1(C=C(CC(C1)(C)C)OC(CCCC)=O)=O |
| Spectrum/Structure Validation Score (Raman) |
0.989522 |
