| SpectraBase Spectrum ID |
8oKor2jcKLi |
| Name |
Terephthalic acid, 1-adamantylmethyl ethyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
342.183109313 u |
| Formula |
C21H26O4 |
| InChI |
InChI=1S/C21H26O4/c1-2-24-19(22)17-3-5-18(6-4-17)20(23)25-13-21-10-14-7-15(11-21)9-16(8-14)12-21/h3-6,14-16H,2,7-13H2,1H3/t14-,15+,16-,21- |
| InChIKey |
OBAGNZCAYWZBMZ-OFIQSVQDSA-N |
| Molecular Weight |
342.435 g/mol |
| SMILES |
C(OC(C1=CC=C(C=C1)C(OCC12C[C@]3(C[C@](C[C@@](C2)(C3)[H])(C1)[H])[H])=O)=O)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.815273 |
