| SpectraBase Spectrum ID |
9YMH4ajzPE |
| Name |
Terephthalic acid, butyl 3,4-dimethylphenyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
326.151809184 u |
| Formula |
C20H22O4 |
| InChI |
InChI=1S/C20H22O4/c1-4-5-12-23-19(21)16-7-9-17(10-8-16)20(22)24-18-11-6-14(2)15(3)13-18/h6-11,13H,4-5,12H2,1-3H3 |
| InChIKey |
BWHUMYBVLYEEBJ-UHFFFAOYSA-N |
| Molecular Weight |
326.392 g/mol |
| SMILES |
C1(=CC=C(C=C1)C(OCCCC)=O)C(OC1=CC=C(C(=C1)C)C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.877185 |
