| SpectraBase Spectrum ID |
1ubKIyOo8EN |
| Name |
Glutaric acid, 2-(adamant-1-yl)ethyl 3-chlorophenyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
404.175437110 u |
| Formula |
C23H29ClO4 |
| InChI |
InChI=1S/C23H29ClO4/c24-19-3-1-4-20(12-19)28-22(26)6-2-5-21(25)27-8-7-23-13-16-9-17(14-23)11-18(10-16)15-23/h1,3-4,12,16-18H,2,5-11,13-15H2/t16-,17+,18-,23+ |
| InChIKey |
MOATWNDIJLWAOI-BZXJEMMXSA-N |
| Molecular Weight |
404.934 g/mol |
| SMILES |
C(CCC(OC1=CC(=CC=C1)Cl)=O)C(OCCC12C[C@]3(C[C@](C[C@](C3)(C1)[H])(C2)[H])[H])=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.851693 |
