| SpectraBase Spectrum ID |
L1a5xX8m7uO |
| Name |
Isophthalic acid, 2,7-dimethyloct-7-en-5-yn-4-yl isobutyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
356.198759378 u |
| Formula |
C22H28O4 |
| InChI |
InChI=1S/C22H28O4/c1-15(2)10-11-20(12-16(3)4)26-22(24)19-9-7-8-18(13-19)21(23)25-14-17(5)6/h7-9,13,16-17,20H,1,12,14H2,2-6H3 |
| InChIKey |
ASFNMFRQQWDLKI-UHFFFAOYSA-N |
| Molecular Weight |
356.462 g/mol |
| SMILES |
C(C(OC(C1=CC(=CC=C1)C(OCC(C)C)=O)=O)C#CC(=C)C)C(C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.884391 |
