| SpectraBase Spectrum ID |
7P7IAof3zzU |
| Name |
Isophthalic acid, isohexyl 2-methylbutyl 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/c1-5-15(4)13-23-19(21)17-10-6-9-16(12-17)18(20)22-11-7-8-14(2)3/h6,9-10,12,14-15H,5,7-8,11,13H2,1-4H3 |
| InChIKey |
BPRICPALKQFPBV-UHFFFAOYSA-N |
| Molecular Weight |
320.429 g/mol |
| SMILES |
CC(C)CCCOC(C=1C=C(C(OCC(CC)C)=O)C=CC1)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.818351 |
