| SpectraBase Spectrum ID |
3rmWlauIUjN |
| Name |
Dichloroacetic acid, 2-adamantyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
262.052735153 u |
| Formula |
C12H16Cl2O2 |
| InChI |
InChI=1S/C12H16Cl2O2/c13-11(14)12(15)16-10-8-2-6-1-7(4-8)5-9(10)3-6/h6-11H,1-5H2/t6-,7+,8-,9+,10- |
| InChIKey |
HRPDNAVAGQGPQS-BIPATUIKSA-N |
| SMILES |
[C@]12(C[C@@]3(C[C@](C2OC(C(Cl)Cl)=O)(C[C@](C1)(C3)[H])[H])[H])[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.86915 |
