| SpectraBase Spectrum ID |
CZMfVmkjVZ |
| Name |
3-Phenylpropionic acid, 8-chlorooctyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
296.154307743 u |
| Formula |
C17H25ClO2 |
| InChI |
InChI=1S/C17H25ClO2/c18-14-8-3-1-2-4-9-15-20-17(19)13-12-16-10-6-5-7-11-16/h5-7,10-11H,1-4,8-9,12-15H2 |
| InChIKey |
MZSRWNOOTLGPIZ-UHFFFAOYSA-N |
| SMILES |
C1(=CC=CC=C1)CCC(=O)OCCCCCCCCCl |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.952796 |
