| SpectraBase Spectrum ID |
HSJcsvp467c |
| Name |
Isophthalic acid, 2,6-dimethylnon-1-en-3-yn-5-yl ethyl ester |
| Comments |
Computed using HOSE algorithm |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
342.183109313 u |
| Formula |
C21H26O4 |
| InChI |
InChI=1S/C21H26O4/c1-6-9-16(5)19(13-12-15(3)4)25-21(23)18-11-8-10-17(14-18)20(22)24-7-2/h8,10-11,14,16,19H,3,6-7,9H2,1-2,4-5H3 |
| InChIKey |
BZDFPOMORSPWJX-UHFFFAOYSA-N |
| Molecular Weight |
342.435 g/mol |
| SMILES |
CC(=C)C#CC(OC(C1=CC(=CC=C1)C(OCC)=O)=O)C(CCC)C |
