| SpectraBase Spectrum ID |
7jHYQ0LPnvp |
| Name |
m-Toluic acid, 2-octyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
248.177630011 u |
| Formula |
C16H24O2 |
| InChI |
InChI=1S/C16H24O2/c1-4-5-6-7-10-14(3)18-16(17)15-11-8-9-13(2)12-15/h8-9,11-12,14H,4-7,10H2,1-3H3 |
| InChIKey |
KJYAWESHSSLGTG-UHFFFAOYSA-N |
| Molecular Weight |
248.366 g/mol |
| SMILES |
CC(OC(C1=CC=CC(=C1)C)=O)CCCCCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.958997 |
