| SpectraBase Spectrum ID |
5G6J13Ml5Jx |
| Name |
Cycloheptanecarboxylic acid, 2-oxo-1-propyl-, methyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
212.141244501 u |
| Formula |
C12H20O3 |
| InChI |
InChI=1S/C12H20O3/c1-3-8-12(11(14)15-2)9-6-4-5-7-10(12)13/h3-9H2,1-2H3 |
| InChIKey |
PSKAXAXUPCTEIN-UHFFFAOYSA-N |
| Molecular Weight |
212.289 g/mol |
| SMILES |
C1(C(=O)OC)(C(=O)CCCCC1)CCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.800685 |
