| SpectraBase Spectrum ID |
HuiukErt3nd |
| Name |
Atractylone |
| CAS Registry Number |
6989-21-5 |
| Copyright |
Database Compilation Copyright © 2023-2024 John Wiley and Sons, Inc. Copyright © 2023-2024 John Wiley and Sons, Inc., Portions Copyright Wiley-VCH GmbH, Adams Library under license from Diablo Analytical. All Rights Reserved. |
| Exact Mass |
216.151415263 u |
| Formula |
C15H20O |
| GC Column |
J&W DB-5 (30 m x 0.25 mm ID x 0.25 μm film thickness) |
| GC Oven Program |
60 °C to 246 °C at 3 °C/min. |
| InChI |
InChI=1S/C15H20O/c1-10-5-4-6-15(3)8-14-12(7-13(10)15)11(2)9-16-14/h9,13H,1,4-8H2,2-3H3/t13-,15+/m0/s1 |
| InChIKey |
TYPSVDGIQAOBAD-DZGCQCFKSA-N |
| Molecular Weight |
216.324 g/mol |
| Nominal Mass |
216 u |
| Number of Peaks |
174 |
| SMILES |
c12occ(c2C[C@@]2([C@@](C1)(CCCC2=C)C)[H])C |
| SPLASH |
splash10-0a4l-6920000000-748dea049872b90b9a1d |
| Source of Spectrum |
Adams' Essential Oil Components (GC-MS), Version 4 |
| Wiley ID |
RA000124 |
