| SpectraBase Spectrum ID |
Ck9AdxgAf0W |
| Name |
Terephthalic acid, isobutyl 2,2,2-trichloroethyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
352.003592059 u |
| Formula |
C14H15Cl3O4 |
| InChI |
InChI=1S/C14H15Cl3O4/c1-9(2)7-20-12(18)10-3-5-11(6-4-10)13(19)21-8-14(15,16)17/h3-6,9H,7-8H2,1-2H3 |
| InChIKey |
KAJUCWYXNZWYFN-UHFFFAOYSA-N |
| Molecular Weight |
353.629 g/mol |
| SMILES |
C1=C(C=CC(=C1)C(OCC(Cl)(Cl)Cl)=O)C(OCC(C)C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.85052 |
