| SpectraBase Spectrum ID |
CtnVenqyD49 |
| Name |
Terephthalic acid, 2-methylbutyl octyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
348.230059506 u |
| Formula |
C21H32O4 |
| InChI |
InChI=1S/C21H32O4/c1-4-6-7-8-9-10-15-24-20(22)18-11-13-19(14-12-18)21(23)25-16-17(3)5-2/h11-14,17H,4-10,15-16H2,1-3H3 |
| InChIKey |
WTTMHLMGMJDCLP-UHFFFAOYSA-N |
| Molecular Weight |
348.483 g/mol |
| SMILES |
C(COC(C1=CC=C(C=C1)C(OCCCCCCCC)=O)=O)(CC)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.833869 |
