| SpectraBase Spectrum ID |
1UdGAr6Nah5 |
| Name |
Hydratropic acid, tridec-2-yn-1-yl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
328.240230268 u |
| Formula |
C22H32O2 |
| InChI |
InChI=1S/C22H32O2/c1-3-4-5-6-7-8-9-10-11-12-16-19-24-22(23)20(2)21-17-14-13-15-18-21/h13-15,17-18,20H,3-11,19H2,1-2H3 |
| InChIKey |
YHGYEFHSUCZMQR-UHFFFAOYSA-N |
| Molecular Weight |
328.496 g/mol |
| SMILES |
C1=C(C=CC=C1)C(C(=O)OCC#CCCCCCCCCCC)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.869744 |
