| SpectraBase Spectrum ID |
6T3n6aJsCfm |
| Name |
Terephthalic acid, 4-heptyl hexyl 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/c1-4-7-8-9-16-24-20(22)17-12-14-18(15-13-17)21(23)25-19(10-5-2)11-6-3/h12-15,19H,4-11,16H2,1-3H3 |
| InChIKey |
WFROFKNXFCILIH-UHFFFAOYSA-N |
| Molecular Weight |
348.483 g/mol |
| SMILES |
C1=C(C=CC(=C1)C(OC(CCC)CCC)=O)C(OCCCCCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.942777 |
