| SpectraBase Spectrum ID |
5OQAP1lp6R0 |
| Name |
Benzenepropanoic 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/c1-2-3-4-5-9-14-18-16(17)13-12-15-10-7-6-8-11-15/h6-8,10-11H,2-5,9,12-14H2,1H3 |
| InChIKey |
BIQXYXKBSSYQNG-UHFFFAOYSA-N |
| Molecular Weight |
248.366 g/mol |
| SMILES |
C1=CC(CCC(OCCCCCCC)=O)=CC=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.970616 |
