| SpectraBase Spectrum ID |
FqtCTbqk5VB |
| Name |
Isophthalic acid, 2,6-dimethylnon-1-en-3-yn-5-yl propyl ester |
| Comments |
Computed using HOSE algorithm |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
356.198759378 u |
| Formula |
C22H28O4 |
| InChI |
InChI=1S/C22H28O4/c1-6-9-17(5)20(13-12-16(3)4)26-22(24)19-11-8-10-18(15-19)21(23)25-14-7-2/h8,10-11,15,17,20H,3,6-7,9,14H2,1-2,4-5H3 |
| InChIKey |
SMWWKDTVJDRBJN-UHFFFAOYSA-N |
| Molecular Weight |
356.462 g/mol |
| SMILES |
C(C(OC(C1=CC(=CC=C1)C(OCCC)=O)=O)C#CC(=C)C)(CCC)C |
