| SpectraBase Spectrum ID |
GCpqsM9NDtg |
| Name |
Benzenepropanoic acid, 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/c1-2-3-4-5-6-7-8-9-10-11-15-20-24-22(23)19-18-21-16-13-12-14-17-21/h12-14,16-17H,2-11,15,18-20H2,1H3 |
| InChIKey |
IXZJNEXKECGNFM-UHFFFAOYSA-N |
| Molecular Weight |
332.528 g/mol |
| SMILES |
C1=CC(CCC(OCCCCCCCCCCCCC)=O)=CC=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.964689 |
