| SpectraBase Spectrum ID |
F5bKL0iT0gM |
| Name |
Isophthalic acid, butyl 2,6-dimethylnon-1-en-3-yn-5-yl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
370.214409442 u |
| Formula |
C23H30O4 |
| InChI |
InChI=1S/C23H30O4/c1-6-8-15-26-22(24)19-11-9-12-20(16-19)23(25)27-21(14-13-17(3)4)18(5)10-7-2/h9,11-12,16,18,21H,3,6-8,10,15H2,1-2,4-5H3 |
| InChIKey |
GRBFCFIPCYCOPK-UHFFFAOYSA-N |
| Molecular Weight |
370.489 g/mol |
| SMILES |
C(C(OC(C1=CC(=CC=C1)C(OCCCC)=O)=O)C#CC(=C)C)(CCC)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.822369 |
