| SpectraBase Spectrum ID |
3WUFfn62tUU |
| Name |
(2S)-2-(Phenylmethyl)butanedioic acid dimethyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
236.104858991 u |
| Formula |
C13H16O4 |
| InChI |
InChI=1S/C13H16O4/c1-16-12(14)9-11(13(15)17-2)8-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3/t11-/m0/s1 |
| InChIKey |
RWYYXMPWROIWLA-NSHDSACASA-N |
| Molecular Weight |
236.267 g/mol |
| SMILES |
C([C@](CC(=O)OC)(CC=1C=CC=CC1)[H])(=O)OC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.912121 |
