| SpectraBase Spectrum ID |
33XUJ3OCqFH |
| Name |
2-Propylhept-3-enoic acid, phenylthio ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
262.139136501 u |
| Formula |
C16H22OS |
| InChI |
InChI=1S/C16H22OS/c1-3-5-7-11-14(10-4-2)16(17)18-15-12-8-6-9-13-15/h6-9,11-14H,3-5,10H2,1-2H3/b11-7+ |
| InChIKey |
MODBAKDEJWHNFG-YRNVUSSQSA-N |
| Molecular Weight |
262.411 g/mol |
| SMILES |
C1(=CC=CC=C1)SC(C(\C=C\CCC)CCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.939095 |
