| SpectraBase Spectrum ID |
MvdNY9b5E0 |
| Name |
cis-Cyclohex-4-en-1,2-dicarboxylic acid, dodecyl 3-methylbutyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
408.323959893 u |
| Formula |
C25H44O4 |
| InChI |
InChI=1S/C25H44O4/c1-4-5-6-7-8-9-10-11-12-15-19-28-24(26)22-16-13-14-17-23(22)25(27)29-20-18-21(2)3/h13-14,21-23H,4-12,15-20H2,1-3H3 |
| InChIKey |
JRNJKUJLVZLUOG-UHFFFAOYSA-N |
| Molecular Weight |
408.623 g/mol |
| SMILES |
C=1CC(C(CC1)C(OCCC(C)C)=O)C(=O)OCCCCCCCCCCCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.939837 |
