| SpectraBase Spectrum ID |
3XfWqDSVAm5 |
| Name |
Benzenepropionic acid, 3-tridecyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
332.271530397 u |
| Formula |
C22H36O2 |
| InChI |
InChI=1S/C22H36O2/c1-3-5-6-7-8-9-10-14-17-21(4-2)24-22(23)19-18-20-15-12-11-13-16-20/h11-13,15-16,21H,3-10,14,17-19H2,1-2H3 |
| InChIKey |
KWOVQSOJVBKYMX-UHFFFAOYSA-N |
| Molecular Weight |
332.528 g/mol |
| SMILES |
C1=CC=CC(=C1)CCC(OC(CCCCCCCCCC)CC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.924036 |
