| SpectraBase Spectrum ID |
CUfKPHK3eli |
| Name |
Isophthalic acid, pentyl phenylethyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
340.167459249 u |
| Formula |
C21H24O4 |
| InChI |
InChI=1S/C21H24O4/c1-2-3-7-14-24-20(22)18-11-8-12-19(16-18)21(23)25-15-13-17-9-5-4-6-10-17/h4-6,8-12,16H,2-3,7,13-15H2,1H3 |
| InChIKey |
MDOKBVMYBAFZDO-UHFFFAOYSA-N |
| Molecular Weight |
340.419 g/mol |
| SMILES |
C(C1=CC(=CC=C1)C(OCCC1=CC=CC=C1)=O)(OCCCCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.931571 |
