| SpectraBase Spectrum ID |
1egbXe7sCn9 |
| Name |
1,3-Cyclohexanediacetic acid, 2-oxo-, dimethyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
242.115423675 u |
| Formula |
C12H18O5 |
| InChI |
InChI=1S/C12H18O5/c1-16-10(13)6-8-4-3-5-9(12(8)15)7-11(14)17-2/h8-9H,3-7H2,1-2H3 |
| InChIKey |
XALYMYLQVVKHKM-UHFFFAOYSA-N |
| Molecular Weight |
242.271 g/mol |
| SMILES |
C1CC(C(C(C1)CC(OC)=O)=O)CC(OC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.898887 |
