| SpectraBase Spectrum ID |
7T8q2Cyghxp |
| Name |
Terephthalic acid, hexyl 3-methylbutyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
320.198759378 u |
| Formula |
C19H28O4 |
| InChI |
InChI=1S/C19H28O4/c1-4-5-6-7-13-22-18(20)16-8-10-17(11-9-16)19(21)23-14-12-15(2)3/h8-11,15H,4-7,12-14H2,1-3H3 |
| InChIKey |
CRSXVLWPHNYFFO-UHFFFAOYSA-N |
| Molecular Weight |
320.429 g/mol |
| SMILES |
C1=C(C=CC(=C1)C(OCCC(C)C)=O)C(OCCCCCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.943752 |
