| SpectraBase Spectrum ID |
HjRnh4LVBUl |
| Name |
Isophthalic acid, 4-octyl pentyl 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/c1-4-7-9-15-24-20(22)17-12-10-13-18(16-17)21(23)25-19(11-6-3)14-8-5-2/h10,12-13,16,19H,4-9,11,14-15H2,1-3H3 |
| InChIKey |
VHVACSDIZGCJLH-UHFFFAOYSA-N |
| Molecular Weight |
348.483 g/mol |
| SMILES |
C(C(OC(C1=CC(=CC=C1)C(OCCCCC)=O)=O)CCC)CCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.959899 |
