| SpectraBase Spectrum ID |
GmlgthN7Rbr |
| Name |
Terephthalic acid, decyl 2-heptyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
404.292659764 u |
| Formula |
C25H40O4 |
| InChI |
InChI=1S/C25H40O4/c1-4-6-8-9-10-11-12-14-20-28-24(26)22-16-18-23(19-17-22)25(27)29-21(3)15-13-7-5-2/h16-19,21H,4-15,20H2,1-3H3 |
| InChIKey |
BOXIQWBELJTTAA-UHFFFAOYSA-N |
| Molecular Weight |
404.591 g/mol |
| SMILES |
C1(=CC=C(C=C1)C(OCCCCCCCCCC)=O)C(OC(C)CCCCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.950716 |
