| SpectraBase Spectrum ID |
Jf2Z7bTxBRK |
| Name |
4-Ethylbenzoic acid, heptyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
248.177630011 u |
| Formula |
C16H24O2 |
| InChI |
InChI=1S/C16H24O2/c1-3-5-6-7-8-13-18-16(17)15-11-9-14(4-2)10-12-15/h9-12H,3-8,13H2,1-2H3 |
| InChIKey |
KIXHMWSRVRBCBX-UHFFFAOYSA-N |
| Molecular Weight |
248.366 g/mol |
| SMILES |
C(=O)(OCCCCCCC)C1=CC=C(CC)C=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.905955 |
