| SpectraBase Spectrum ID |
DFz5qU2dE2I |
| Name |
Isophthalic acid, isohexyl 4-methylpent-2-yl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
334.214409442 u |
| Formula |
C20H30O4 |
| InChI |
InChI=1S/C20H30O4/c1-14(2)8-7-11-23-19(21)17-9-6-10-18(13-17)20(22)24-16(5)12-15(3)4/h6,9-10,13-16H,7-8,11-12H2,1-5H3 |
| InChIKey |
WNESSKNIHAVGCG-UHFFFAOYSA-N |
| Molecular Weight |
334.456 g/mol |
| SMILES |
C1=CC(=CC(=C1)C(=O)OCCCC(C)C)C(OC(CC(C)C)C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.964473 |
