| SpectraBase Spectrum ID |
HHkn7VmNROl |
| Name |
Isophthalic acid, hept-2-yl pentyl 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/c1-4-6-8-11-16(3)24-20(22)18-13-10-12-17(15-18)19(21)23-14-9-7-5-2/h10,12-13,15-16H,4-9,11,14H2,1-3H3 |
| InChIKey |
IMBPNVBAGWNOKA-UHFFFAOYSA-N |
| Molecular Weight |
334.456 g/mol |
| SMILES |
C1=C(C=C(C=C1)C(OC(C)CCCCC)=O)C(=O)OCCCCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.96233 |
