| SpectraBase Spectrum ID |
9GHRTF7Tnbt |
| Name |
Methyl 3,6-dimethyl-6-[3',3'-dimethyl-2'-(3''-oxobuty)-1'-cyclohexenyl]-hexanoate |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
336.266445016 u |
| Formula |
C21H36O3 |
| InChI |
InChI=1S/C21H36O3/c1-15(14-20(23)24-6)9-10-16(2)18-8-7-13-21(4,5)19(18)12-11-17(3)22/h15-16H,7-14H2,1-6H3 |
| InChIKey |
BKTJXFREDRVDLL-UHFFFAOYSA-N |
| Molecular Weight |
336.516 g/mol |
| SMILES |
C1(=C(C(CCC(CC(=O)OC)C)C)CCCC1(C)C)CCC(=O)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.873423 |
![Methyl 3,6-dimethyl-6-[3',3'-dimethyl-2'-(3''-oxobuty)-1'-cyclohexenyl]-hexanoate](/api/spectrum/9GHRTF7Tnbt/structure.png?h=300&w=458 "Methyl 3,6-dimethyl-6-[3',3'-dimethyl-2'-(3''-oxobuty)-1'-cyclohexenyl]-hexanoate")
