| SpectraBase Spectrum ID |
gAxPa8JfSr |
| Name |
Isophorone |
| CAS Registry Number |
78-59-1 |
| 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 |
138.104465070 u |
| Formula |
C9H14O |
| 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/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3 |
| InChIKey |
HJOVHMDZYOCNQW-UHFFFAOYSA-N |
| Molecular Weight |
138.210 g/mol |
| Nominal Mass |
138 u |
| Number of Peaks |
81 |
| SMILES |
CC1=CC(=O)CC(C1)(C)C |
| SPLASH |
splash10-001i-9100000000-2db08253505d5ecafc4c |
| Source of Spectrum |
Adams' Essential Oil Components (GC-MS), Version 4 |
| Wiley ID |
RA001795 |
