| SpectraBase Spectrum ID |
IvwnbsI3hjJ |
| Name |
cis-Cyclohex-4-en-1,2-dicarboxylic acid, 2-methylbutyl octyl 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/c1-4-6-7-8-9-12-15-24-20(22)18-13-10-11-14-19(18)21(23)25-16-17(3)5-2/h10-11,17-19H,4-9,12-16H2,1-3H3 |
| InChIKey |
KOPGJEYYXDVUKC-UHFFFAOYSA-N |
| Molecular Weight |
352.515 g/mol |
| SMILES |
C=1CC(C(CC1)C(OCC(CC)C)=O)C(=O)OCCCCCCCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.812717 |
