| SpectraBase Spectrum ID |
72BHSsJ402V |
| Name |
1,2-Cyclohexanedicarboxylic acid, heptyl isopropyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
312.230059506 u |
| Formula |
C18H32O4 |
| InChI |
InChI=1S/C18H32O4/c1-4-5-6-7-10-13-21-17(19)15-11-8-9-12-16(15)18(20)22-14(2)3/h14-16H,4-13H2,1-3H3 |
| InChIKey |
ZEMWWUDXYJUOQA-UHFFFAOYSA-N |
| Molecular Weight |
312.450 g/mol |
| SMILES |
C(C1CCCCC1C(OCCCCCCC)=O)(=O)OC(C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.858883 |
