| SpectraBase Spectrum ID |
89xPPTYZmVN |
| Name |
Butyric acid, 2-phenyl-, octyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
276.208930140 u |
| Formula |
C18H28O2 |
| InChI |
InChI=1S/C18H28O2/c1-3-5-6-7-8-12-15-20-18(19)17(4-2)16-13-10-9-11-14-16/h9-11,13-14,17H,3-8,12,15H2,1-2H3 |
| InChIKey |
PXXZAMMSLSMIBM-UHFFFAOYSA-N |
| Molecular Weight |
276.420 g/mol |
| SMILES |
C(C(C(OCCCCCCCC)=O)C1=CC=CC=C1)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.805478 |
