| SpectraBase Spectrum ID |
DOIFIQoDQmm |
| Name |
Cyclohexanone |
| Acquisition Mode |
SIMULTANEOUS |
| CAS Registry Number |
108-94-1; 11119-77-0; 9003-41-2 |
| ChEBI ID |
17854 |
| Comments |
100 mM Cyclohexanone - Sigma-Aldrich
Solvent D2O Buffer sodium phosphate Cytocide sodium azide Reference DSS; pH 7.4, temperature 298 K |
| Copyright |
Database Compilation Copyright © 2021-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Data Source |
Madison Metabolomics Consortium |
| Formula |
C6 H10 O |
| IUPAC Name |
cyclohexanone |
| InChI |
InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2 |
| InChIKey |
JHIVVAPYMSGYDF-UHFFFAOYSA-N |
| KEGG Compound ID |
C00414 |
| PubChem Compound ID |
7967 |
| SMILES |
C1CCC(=O)CC1 |
| Source File Reference |
bmse000405 |
