| SpectraBase Spectrum ID |
ASbu6tz2r8b |
| Name |
1,2-Cyclohexanedicarboxylic acid, 2-ethylhexyl pentyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
354.277009700 u |
| Formula |
C21H38O4 |
| InChI |
InChI=1S/C21H38O4/c1-4-7-11-15-24-20(22)18-13-9-10-14-19(18)21(23)25-16-17(6-3)12-8-5-2/h17-19H,4-16H2,1-3H3 |
| InChIKey |
ZPZSCDAOLRMXJA-UHFFFAOYSA-N |
| Molecular Weight |
354.531 g/mol |
| SMILES |
CCCCCOC(C1C(C(=O)OCC(CCCC)CC)CCCC1)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.969803 |
