| SpectraBase Spectrum ID |
6RwcL7dYb6g |
| Name |
5-Phenylvaleric acid, hexadecyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
402.349780719 u |
| Formula |
C27H46O2 |
| InChI |
InChI=1S/C27H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-25-29-27(28)24-19-18-23-26-21-16-15-17-22-26/h15-17,21-22H,2-14,18-20,23-25H2,1H3 |
| InChIKey |
LJROKOFJSTZXQD-UHFFFAOYSA-N |
| Molecular Weight |
402.663 g/mol |
| SMILES |
C(CCC(OCCCCCCCCCCCCCCCC)=O)CC=1C=CC=CC1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.941851 |
