| SpectraBase Spectrum ID |
8hLqVced7XY |
| Name |
1,2-Cyclohexanedicarboxylic acid, (2-chlorocyclohexyl)methyl octyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
414.253687432 u |
| Formula |
C23H39ClO4 |
| InChI |
InChI=1S/C23H39ClO4/c1-2-3-4-5-6-11-16-27-22(25)19-13-8-9-14-20(19)23(26)28-17-18-12-7-10-15-21(18)24/h18-21H,2-17H2,1H3 |
| InChIKey |
BPQIESLONFQBEA-UHFFFAOYSA-N |
| Molecular Weight |
415.014 g/mol |
| SMILES |
C(OC(C1CCCCC1C(OCCCCCCCC)=O)=O)C1CCCCC1Cl |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.945185 |
