SpectraBase Spectrum ID |
8qhCqIkeTlM |
Name |
o-Toluic acid, 5-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/c1-4-6-8-9-10-11-16-19(15-7-5-2)23-21(22)20-17-13-12-14-18(20)3/h12-14,17,19H,4-11,15-16H2,1-3H3 |
InChIKey |
HJFHOSNUZCOMON-UHFFFAOYSA-N |
Molecular Weight |
318.501 g/mol |
SMILES |
C1=CC=C(C(=C1)C)C(OC(CCCCCCCC)CCCC)=O |
Spectrum/Structure Validation Score (Vapor Phase IR) |
0.845917 |