| SpectraBase Spectrum ID |
3M8AiQR12yI |
| Name |
Benzeneacetic acid, 6-ethyl-3-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/c1-4-15(5-2)12-13-17(6-3)20-18(19)14-16-10-8-7-9-11-16/h7-11,15,17H,4-6,12-14H2,1-3H3 |
| InChIKey |
XVUJVCFWWKASMV-UHFFFAOYSA-N |
| Molecular Weight |
276.420 g/mol |
| SMILES |
C(CCC(CC)CC)(OC(=O)CC=1C=CC=CC1)CC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.951813 |
