| SpectraBase Spectrum ID |
83WZ8gC83VX |
| Name |
Isotorquatone |
| CAS Registry Number |
245063-60-9 |
| 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 |
280.167459249 u |
| Formula |
C16H24O4 |
| 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/C16H24O4/c1-8-9(2)13(17)12-15(19-6)10(3)14(18-5)11(4)16(12)20-7/h9H,8H2,1-7H3 |
| InChIKey |
NPBLAHCDLPLESG-UHFFFAOYSA-N |
| Molecular Weight |
280.364 g/mol |
| Nominal Mass |
280 u |
| Number of Peaks |
144 |
| SMILES |
COc1c(c(c(c(OC)c1C(C(C)CC)=O)C)OC)C |
| SPLASH |
splash10-00di-3490000000-a0134a325a0b37378ebf |
| Source |
ex EUCALYPTUS MINUTA |
| Source of Spectrum |
Adams' Essential Oil Components (GC-MS), Version 4 |
| Wiley ID |
RA000790 |
