| SpectraBase Spectrum ID |
9KgzvRwlFjn |
| Name |
L-Phenylalanine, N-butyryl-, methyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
249.136493473 u |
| Formula |
C14H19NO3 |
| InChI |
InChI=1S/C14H19NO3/c1-3-7-13(16)15-12(14(17)18-2)10-11-8-5-4-6-9-11/h4-6,8-9,12H,3,7,10H2,1-2H3,(H,15,16) |
| InChIKey |
RBBWRWZNNKHWQT-UHFFFAOYSA-N |
| Molecular Weight |
249.310 g/mol |
| SMILES |
C1=CC=CC(=C1)CC(C(OC)=O)NC(=O)CCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.968193 |
