| SpectraBase Spectrum ID |
10Oj6UiXAB7 |
| Name |
Terephthalic acid, ethyl 3-hexyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
278.151809184 u |
| Formula |
C16H22O4 |
| InChI |
InChI=1S/C16H22O4/c1-4-7-14(5-2)20-16(18)13-10-8-12(9-11-13)15(17)19-6-3/h8-11,14H,4-7H2,1-3H3 |
| InChIKey |
FCVLKRWTOLXESJ-UHFFFAOYSA-N |
| Molecular Weight |
278.348 g/mol |
| SMILES |
C1=CC(=CC=C1C(OCC)=O)C(OC(CCC)CC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.855911 |
