| SpectraBase Spectrum ID |
FS0MiEuRr9k |
| Name |
Isophthalic acid, hexyl phenylethyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
354.183109313 u |
| Formula |
C22H26O4 |
| InChI |
InChI=1S/C22H26O4/c1-2-3-4-8-15-25-21(23)19-12-9-13-20(17-19)22(24)26-16-14-18-10-6-5-7-11-18/h5-7,9-13,17H,2-4,8,14-16H2,1H3 |
| InChIKey |
DMVVRTCCGIAJCT-UHFFFAOYSA-N |
| Molecular Weight |
354.446 g/mol |
| SMILES |
C1(=CC(=CC=C1)C(OCCC1=CC=CC=C1)=O)C(OCCCCCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.902239 |
