| SpectraBase Spectrum ID |
4KuEPCs3DLv |
| Name |
Isophthalic acid, ethyl 6-ethyloct-3-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/c1-5-15(6-2)12-13-18(7-3)24-20(22)17-11-9-10-16(14-17)19(21)23-8-4/h9-11,14-15,18H,5-8,12-13H2,1-4H3 |
| InChIKey |
DRKLGTGXSCYPOK-UHFFFAOYSA-N |
| Molecular Weight |
334.456 g/mol |
| SMILES |
C(C1=CC(=CC=C1)C(OC(CCC(CC)CC)CC)=O)(OCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.868712 |
