| SpectraBase Spectrum ID |
1Fiue3qnARQ |
| Name |
Isophthalic acid, isohexyl 2-pentyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
320.198759378 u |
| Formula |
C19H28O4 |
| InChI |
InChI=1S/C19H28O4/c1-5-8-15(4)23-19(21)17-11-6-10-16(13-17)18(20)22-12-7-9-14(2)3/h6,10-11,13-15H,5,7-9,12H2,1-4H3 |
| InChIKey |
LLCXKZVZTSLIJQ-UHFFFAOYSA-N |
| Molecular Weight |
320.429 g/mol |
| SMILES |
C(C(OC(C1=CC(=CC=C1)C(OCCCC(C)C)=O)=O)C)CC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.906787 |
