| SpectraBase Spectrum ID |
EzQqWlTngOr |
| Name |
Isophthalic acid, butyl 3-methylbutyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
292.167459249 u |
| Formula |
C17H24O4 |
| InChI |
InChI=1S/C17H24O4/c1-4-5-10-20-16(18)14-7-6-8-15(12-14)17(19)21-11-9-13(2)3/h6-8,12-13H,4-5,9-11H2,1-3H3 |
| InChIKey |
DZSILDLXJDNHKX-UHFFFAOYSA-N |
| SMILES |
C1(=CC=CC(=C1)C(OCCC(C)C)=O)C(=O)OCCCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.818963 |
