| SpectraBase Spectrum ID |
AFOpBFxaeUg |
| Name |
Terephthalic acid, 1-adamantylmethyl propyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
356.198759378 u |
| Formula |
C22H28O4 |
| InChI |
InChI=1S/C22H28O4/c1-2-7-25-20(23)18-3-5-19(6-4-18)21(24)26-14-22-11-15-8-16(12-22)10-17(9-15)13-22/h3-6,15-17H,2,7-14H2,1H3/t15-,16+,17-,22- |
| InChIKey |
MENNYOLYTSZKFE-OMOYSXNNSA-N |
| Molecular Weight |
356.462 g/mol |
| SMILES |
C1=CC(=CC=C1C(OCCC)=O)C(OCC12C[C@]3(C[C@](C[C@](C3)(C1)[H])(C2)[H])[H])=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.938066 |
