| SpectraBase Spectrum ID |
T4onOUTPP6 |
| Name |
.beta.-Alanine,3-methyl-N-benzyl-, methyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
207.125928789 u |
| Formula |
C12H17NO2 |
| InChI |
InChI=1S/C12H17NO2/c1-10(8-12(14)15-2)13-9-11-6-4-3-5-7-11/h3-7,10,13H,8-9H2,1-2H3 |
| InChIKey |
BNNDKMWWUARZGQ-UHFFFAOYSA-N |
| Molecular Weight |
207.273 g/mol |
| SMILES |
C1=CC=C(C=C1)CNC(C)CC(OC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.88488 |
