| SpectraBase Spectrum ID |
8J38rY6TCkq |
| Name |
Isophorone |
| CAS Registry Number |
78-59-1 |
| Classification |
Chemical |
| Comments |
Spectrum verified by crosschecking against external libraries (one reference spectrum with similarity >= 99% found); Spectrum verified by independent measurements in external laboratories |
| Copyright |
Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved. |
| Exact Mass |
138.104465070 u |
| Formula |
C9H14O |
| InChI |
InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3 |
| InChIKey |
HJOVHMDZYOCNQW-UHFFFAOYSA-N |
| Ionization Type |
Electron Ionization (EI) |
| Molecular Weight |
138.210 g/mol |
| Nominal Mass |
138 u |
| Quality |
993 |
| Retention Index |
1094 |
| SMILES |
C1(CC(C=C(C1)C)=O)(C)C |
| SPLASH |
splash10-001i-9100000000-921b565584d35b0456e6 |
| Source of Spectrum |
DigiLab GmbH (C) 2024 |
| Synonyms |
2-Cyclohexen-1-one
3,5,5-trimethyl
3,5,5-Trimethyl-2-cyclohexen-1-one |
| Technique |
GC/MS |
| Wiley ID |
DD2024_024713 |
