| SpectraBase Spectrum ID |
56AuEh3nKCy |
| Name |
1,2-Cyclohexanedicarboxylic acid, 2-methylbutyl pentyl 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/c1-4-6-9-12-21-17(19)15-10-7-8-11-16(15)18(20)22-13-14(3)5-2/h14-16H,4-13H2,1-3H3 |
| InChIKey |
LNWJBMFEEZSWPB-UHFFFAOYSA-N |
| Molecular Weight |
312.450 g/mol |
| SMILES |
CC(CC)COC(C1CCCCC1C(OCCCCC)=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.816642 |
