| SpectraBase Spectrum ID |
2em6Y453Wrg |
| Name |
1,2-Cyclohexanedicarboxylic acid, heptyl isohexyl 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/c1-4-5-6-7-10-15-24-20(22)18-13-8-9-14-19(18)21(23)25-16-11-12-17(2)3/h17-19H,4-16H2,1-3H3 |
| InChIKey |
XHROFWQSRSEREH-UHFFFAOYSA-N |
| Molecular Weight |
354.531 g/mol |
| SMILES |
C(C1CCCCC1C(OCCCC(C)C)=O)(=O)OCCCCCCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.892207 |
