| SpectraBase Spectrum ID |
58EHwk9IOmX |
| Name |
Terephthalic acid, hept-3-yl hexadecyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
488.386560150 u |
| Formula |
C31H52O4 |
| InChI |
InChI=1S/C31H52O4/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-26-34-30(32)27-22-24-28(25-23-27)31(33)35-29(6-3)21-8-5-2/h22-25,29H,4-21,26H2,1-3H3 |
| InChIKey |
JIMDUFHPQPLFIQ-UHFFFAOYSA-N |
| Molecular Weight |
488.753 g/mol |
| SMILES |
C1=C(C=CC(=C1)C(OCCCCCCCCCCCCCCCC)=O)C(OC(CC)CCCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.804644 |
