| SpectraBase Spectrum ID |
LmMEWNh97lA |
| Name |
Terephthalic acid, 1-adamantylmethyl hexyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
398.245709571 u |
| Formula |
C25H34O4 |
| InChI |
InChI=1S/C25H34O4/c1-2-3-4-5-10-28-23(26)21-6-8-22(9-7-21)24(27)29-17-25-14-18-11-19(15-25)13-20(12-18)16-25/h6-9,18-20H,2-5,10-17H2,1H3/t18-,19+,20-,25- |
| InChIKey |
APILBDXJHIRMMK-UWIHHVNISA-N |
| Molecular Weight |
398.543 g/mol |
| SMILES |
C1=CC(=CC=C1C(OCCCCCC)=O)C(OCC12C[C@]3(C[C@@](C2)(C[C@@](C1)(C3)[H])[H])[H])=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.866061 |
