| SpectraBase Spectrum ID |
Dpanx2T8NmD |
| Name |
Terephthalic acid, 2-heptyl pentyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
334.214409442 u |
| Formula |
C20H30O4 |
| InChI |
InChI=1S/C20H30O4/c1-4-6-8-10-16(3)24-20(22)18-13-11-17(12-14-18)19(21)23-15-9-7-5-2/h11-14,16H,4-10,15H2,1-3H3 |
| InChIKey |
PLCXXEKOMFGJSB-UHFFFAOYSA-N |
| Molecular Weight |
334.456 g/mol |
| SMILES |
C1(=CC=C(C=C1)C(OCCCCC)=O)C(OC(CCCCC)C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.824038 |
