| SpectraBase Spectrum ID |
4aRfkTeKTXU |
| Name |
Terephthalic acid, cycloheptyl hexyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
346.214409442 u |
| Formula |
C21H30O4 |
| InChI |
InChI=1S/C21H30O4/c1-2-3-4-9-16-24-20(22)17-12-14-18(15-13-17)21(23)25-19-10-7-5-6-8-11-19/h12-15,19H,2-11,16H2,1H3 |
| InChIKey |
XRPFQNHFLRCDAZ-UHFFFAOYSA-N |
| Molecular Weight |
346.467 g/mol |
| SMILES |
C1C(CCCCC1)OC(=O)C1=CC=C(C(OCCCCCC)=O)C=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.893411 |
