| SpectraBase Spectrum ID |
LldLIp3eayI |
| Name |
o-Toluic acid, 3-tridecyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
318.255880333 u |
| Formula |
C21H34O2 |
| InChI |
InChI=1S/C21H34O2/c1-4-6-7-8-9-10-11-12-16-19(5-2)23-21(22)20-17-14-13-15-18(20)3/h13-15,17,19H,4-12,16H2,1-3H3 |
| InChIKey |
GBBVVIGLDIOKSI-UHFFFAOYSA-N |
| Molecular Weight |
318.501 g/mol |
| SMILES |
C1=CC=C(C(=C1)C)C(OC(CCCCCCCCCC)CC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.8415 |
