| SpectraBase Spectrum ID |
1y7jGJPtom2 |
| Name |
Terephthalic acid, cis-4-tert-butylcyclohexyl propyl 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/c1-5-14-24-19(22)15-6-8-16(9-7-15)20(23)25-18-12-10-17(11-13-18)21(2,3)4/h6-9,17-18H,5,10-14H2,1-4H3 |
| InChIKey |
ZWCAANSGPLPQRB-UHFFFAOYSA-N |
| Molecular Weight |
346.467 g/mol |
| SMILES |
C(C1=CC=C(C=C1)C(OCCC)=O)(OC1CCC(CC1)C(C)(C)C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.974923 |
