| SpectraBase Spectrum ID |
3QhHo3g1hat |
| Name |
Isophthalic acid, 1-adamantylmethyl heptyl ester |
| Comments |
Computed using HOSE algorithm |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
412.261359635 u |
| Formula |
C26H36O4 |
| InChI |
InChI=1S/C26H36O4/c1-2-3-4-5-6-10-29-24(27)22-8-7-9-23(14-22)25(28)30-18-26-15-19-11-20(16-26)13-21(12-19)17-26/h7-9,14,19-21H,2-6,10-13,15-18H2,1H3/t19-,20+,21-,26- |
| InChIKey |
XNOIWDXCNVECIU-AFJPGINASA-N |
| Molecular Weight |
412.570 g/mol |
| SMILES |
C1C2(C[C@]3(C[C@@]1(C[C@@](C2)(C3)[H])[H])[H])COC(C1=CC(=CC=C1)C(OCCCCCCC)=O)=O |
