| SpectraBase Spectrum ID |
Ffq3sLzmcZu |
| Name |
3-[2-(3-Carbethoxyphenyl)ethynyl]benzoic acid ethyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
322.120509056 u |
| Formula |
C20H18O4 |
| InChI |
InChI=1S/C20H18O4/c1-3-23-19(21)17-9-5-7-15(13-17)11-12-16-8-6-10-18(14-16)20(22)24-4-2/h5-10,13-14H,3-4H2,1-2H3 |
| InChIKey |
GSXMUTSXSRPFCK-UHFFFAOYSA-N |
| Molecular Weight |
322.360 g/mol |
| SMILES |
C(#CC=1C=C(C(=O)OCC)C=CC1)C=1C=C(C(=O)OCC)C=CC1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.937659 |
![3-[2-(3-Carbethoxyphenyl)ethynyl]benzoic acid ethyl ester](/api/spectrum/Ffq3sLzmcZu/structure.png?h=300&w=458 "3-[2-(3-Carbethoxyphenyl)ethynyl]benzoic acid ethyl ester")
