| SpectraBase Spectrum ID |
K4t03HFcYx7 |
| Name |
1,2-Cyclohexanedicarboxylic acid, (2-chlorocyclohexyl)methyl heptyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
400.238037367 u |
| Formula |
C22H37ClO4 |
| InChI |
InChI=1S/C22H37ClO4/c1-2-3-4-5-10-15-26-21(24)18-12-7-8-13-19(18)22(25)27-16-17-11-6-9-14-20(17)23/h17-20H,2-16H2,1H3 |
| InChIKey |
JDTGCOOJAVKGSY-UHFFFAOYSA-N |
| Molecular Weight |
400.987 g/mol |
| SMILES |
C(OC(C1CCCCC1C(OCCCCCCC)=O)=O)C1CCCCC1Cl |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.89742 |
