| SpectraBase Spectrum ID |
BeUJEoi2ILM |
| Name |
(3-oxo-2-Pent-2-enylcyclopentyl)acetic acid, methyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
226.156894565 u |
| Formula |
C13H22O3 |
| InChI |
InChI=1S/C8H12O3.C5H10/c1-11-8(10)5-6-2-3-7(9)4-6;1-3-5-4-2/h6H,2-5H2,1H3;3,5H,4H2,1-2H3/b;5-3- |
| InChIKey |
BPMLJHJLEUNHGK-PJAIOPLOSA-N |
| Molecular Weight |
226.316 g/mol |
| Nominal Mass |
226 u |
| SMILES |
C\C=C/CC.C1CC(CC1=O)CC(OC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.88042 |
