| SpectraBase Spectrum ID |
45fb0bMMxOj |
| Name |
1,2-Cyclohexanedicarboxylic acid, hexyl 2-methylcyclohexyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
352.261359635 u |
| Formula |
C21H36O4 |
| InChI |
InChI=1S/C21H36O4/c1-3-4-5-10-15-24-20(22)17-12-7-8-13-18(17)21(23)25-19-14-9-6-11-16(19)2/h16-19H,3-15H2,1-2H3 |
| InChIKey |
PHLSWPQPIQIRCK-UHFFFAOYSA-N |
| Molecular Weight |
352.515 g/mol |
| SMILES |
CCCCCCOC(C1C(C(=O)OC2C(CCCC2)C)CCCC1)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.818773 |
