| SpectraBase Spectrum ID |
75ZJIMuf62P |
| Name |
Isophthalic acid, hept-2-yl hexyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
348.230059506 u |
| Formula |
C21H32O4 |
| InChI |
InChI=1S/C21H32O4/c1-4-6-8-10-15-24-20(22)18-13-11-14-19(16-18)21(23)25-17(3)12-9-7-5-2/h11,13-14,16-17H,4-10,12,15H2,1-3H3 |
| InChIKey |
ZDBKMPXUDAVDGY-UHFFFAOYSA-N |
| Molecular Weight |
348.483 g/mol |
| SMILES |
C1=C(C=C(C=C1)C(OC(C)CCCCC)=O)C(=O)OCCCCCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.939477 |
