| SpectraBase Spectrum ID |
3Xzeycya5lw |
| Name |
Terephthalic acid, butyl 2,2-dichloroethyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
318.042564391 u |
| Formula |
C14H16Cl2O4 |
| InChI |
InChI=1S/C14H16Cl2O4/c1-2-3-8-19-13(17)10-4-6-11(7-5-10)14(18)20-9-12(15)16/h4-7,12H,2-3,8-9H2,1H3 |
| InChIKey |
BNJZLSJZNILXGC-UHFFFAOYSA-N |
| Molecular Weight |
319.184 g/mol |
| SMILES |
C1=CC(=CC=C1C(OCCCC)=O)C(OCC(Cl)Cl)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.90815 |
