| SpectraBase Spectrum ID |
GFd6quesOhB |
| Name |
p-Toluic acid, oct-3-en-2-yl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
246.161979946 u |
| Formula |
C16H22O2 |
| InChI |
InChI=1S/C16H22O2/c1-4-5-6-7-8-14(3)18-16(17)15-11-9-13(2)10-12-15/h7-12,14H,4-6H2,1-3H3/b8-7+ |
| InChIKey |
BIKMCDGGNKCJQT-BQYQJAHWSA-N |
| Molecular Weight |
246.350 g/mol |
| SMILES |
C(=O)(OC(\C=C\CCCC)C)C=1C=CC(C)=CC1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.979059 |
