| SpectraBase Spectrum ID |
C7hnn6SGZd9 |
| Name |
o-Toluic acid, hex-4-yn-3-yl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
216.115029753 u |
| Formula |
C14H16O2 |
| InChI |
InChI=1S/C14H16O2/c1-4-8-12(5-2)16-14(15)13-10-7-6-9-11(13)3/h6-7,9-10,12H,5H2,1-3H3 |
| InChIKey |
HSQRHHZPPLKLKR-UHFFFAOYSA-N |
| Molecular Weight |
216.280 g/mol |
| SMILES |
C(=O)(OC(C#CC)CC)C=1C(C)=CC=CC1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.861688 |
