| SpectraBase Spectrum ID |
JAUImno5P39 |
| Name |
Octahydroanthracen, 3,9-dimethyl-4-hydroxymethylene-3-[1-carboxy-2,5,6-trimethyl]heptyl]- |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
426.313395209 u |
| Formula |
C28H42O3 |
| InChI |
InChI=1S/C28H42O3/c1-17(2)18(3)11-12-19(4)26(27(30)31)28(6)14-13-23-20(5)22-10-8-7-9-21(22)15-24(23)25(28)16-29/h15-19,26,29H,7-14H2,1-6H3,(H,30,31)/b25-16+ |
| InChIKey |
CQYZMTHCGKJCMR-PCLIKHOPSA-N |
| Molecular Weight |
426.641 g/mol |
| SMILES |
C1(=C2C(=CC3=C1CCC(\C3=C/O)(C(C(=O)O)C(CCC(C(C)C)C)C)C)CCCC2)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.836074 |
![Octahydroanthracen, 3,9-dimethyl-4-hydroxymethylene-3-[1-carboxy-2,5,6-trimethyl]heptyl]-](/api/spectrum/JAUImno5P39/structure.png?h=300&w=458 "Octahydroanthracen, 3,9-dimethyl-4-hydroxymethylene-3-[1-carboxy-2,5,6-trimethyl]heptyl]-")
