| SpectraBase Spectrum ID |
KU8e97nambY |
| Name |
Terephthalic acid, butyl 4-octyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
334.214409442 u |
| Formula |
C20H30O4 |
| InChI |
InChI=1S/C20H30O4/c1-4-7-10-18(9-6-3)24-20(22)17-13-11-16(12-14-17)19(21)23-15-8-5-2/h11-14,18H,4-10,15H2,1-3H3 |
| InChIKey |
LYGQLNGXDOWKLG-UHFFFAOYSA-N |
| Molecular Weight |
334.456 g/mol |
| SMILES |
C(OC(C1=CC=C(C=C1)C(OCCCC)=O)=O)(CCCC)CCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.882859 |
