| SpectraBase Spectrum ID |
Ib65dx4mots |
| Name |
Terephthalic acid, 4-octyl pentyl 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/c1-4-7-9-16-24-20(22)17-12-14-18(15-13-17)21(23)25-19(10-6-3)11-8-5-2/h12-15,19H,4-11,16H2,1-3H3 |
| InChIKey |
PPAOLSLTEYPGQV-UHFFFAOYSA-N |
| Molecular Weight |
348.483 g/mol |
| SMILES |
C1=CC(=CC=C1C(OC(CCCC)CCC)=O)C(OCCCCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.825164 |
