| SpectraBase Spectrum ID |
DPdcbYSU1lT |
| Name |
3-Buten-1,1-dicarboxylic acid, 3-benzhydryl-, dimethyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
338.151809184 u |
| Formula |
C21H22O4 |
| InChI |
InChI=1S/C21H22O4/c1-15(14-18(20(22)24-2)21(23)25-3)19(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,18-19H,1,14H2,2-3H3 |
| InChIKey |
HRJHATPELUFBOR-UHFFFAOYSA-N |
| Molecular Weight |
338.403 g/mol |
| SMILES |
C1=CC=C(C=C1)C(C1=CC=CC=C1)C(CC(C(=O)OC)C(=O)OC)=C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.928541 |
