| SpectraBase Spectrum ID |
J4kU5Igrsuu |
| Name |
Phthalic acid, isobutyl non-5-yn-3-yl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
344.198759378 u |
| Formula |
C21H28O4 |
| InChI |
InChI=1S/C21H28O4/c1-5-7-8-9-12-17(6-2)25-21(23)19-14-11-10-13-18(19)20(22)24-15-16(3)4/h10-11,13-14,16-17H,5-7,12,15H2,1-4H3 |
| InChIKey |
YZYNBWCHODWXJV-UHFFFAOYSA-N |
| Molecular Weight |
344.451 g/mol |
| SMILES |
C(C1=C(C=CC=C1)C(=O)OCC(C)C)(OC(CC)CC#CCCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.816382 |
