| SpectraBase Spectrum ID |
3876Er9isLC |
| Name |
1,2-Cyclohexanedicarboxylic acid, dodecyl 5-methoxy-3-methylpentyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
454.365824705 u |
| Formula |
C27H50O5 |
| InChI |
InChI=1S/C27H50O5/c1-4-5-6-7-8-9-10-11-12-15-20-31-26(28)24-16-13-14-17-25(24)27(29)32-22-19-23(2)18-21-30-3/h23-25H,4-22H2,1-3H3 |
| InChIKey |
KVDGRLIOUVXURV-UHFFFAOYSA-N |
| Molecular Weight |
454.692 g/mol |
| SMILES |
C(OC(C1CCCCC1C(OCCCCCCCCCCCC)=O)=O)CC(CCOC)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.93405 |
