| SpectraBase Spectrum ID |
3rgu2Msq65T |
| Name |
Terephthalic acid, dodecyl 4-octyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
446.339609957 u |
| Formula |
C28H46O4 |
| InChI |
InChI=1S/C28H46O4/c1-4-7-9-10-11-12-13-14-15-16-23-31-27(29)24-19-21-25(22-20-24)28(30)32-26(17-6-3)18-8-5-2/h19-22,26H,4-18,23H2,1-3H3 |
| InChIKey |
VDDWUHJUIUKUFJ-UHFFFAOYSA-N |
| Molecular Weight |
446.672 g/mol |
| SMILES |
C1=CC(=CC=C1C(OC(CCCC)CCC)=O)C(OCCCCCCCCCCCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.811342 |
