| SpectraBase Spectrum ID |
IarZWgXw6pb |
| Name |
Terephthalic acid, heptyl 4-heptyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
362.245709571 u |
| Formula |
C22H34O4 |
| InChI |
InChI=1S/C22H34O4/c1-4-7-8-9-10-17-25-21(23)18-13-15-19(16-14-18)22(24)26-20(11-5-2)12-6-3/h13-16,20H,4-12,17H2,1-3H3 |
| InChIKey |
DEOQVLXTKGIIOS-UHFFFAOYSA-N |
| Molecular Weight |
362.510 g/mol |
| SMILES |
C1=C(C=CC(=C1)C(OC(CCC)CCC)=O)C(OCCCCCCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.93506 |
