| SpectraBase Spectrum ID |
DOilb8onuiQ |
| Name |
Acetophenone |
| Acquisition Mode |
SIMULTANEOUS |
| CAS Registry Number |
98-86-2 |
| ChEBI ID |
27632 |
| Comments |
100 mM Acetophenone - Aldrich A1,070-1; 100 % D2O 50 mM sodium phosphate 500 uM sodium azide 500 uM DSS - pH 7.4, temperature 298 K |
| Copyright |
Database Compilation Copyright © 2021-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Data Source |
Madison Metabolomics Consortium - Qiu Cui, Ian Lewis, Mark E. Anderson, John L. Markley. |
| Formula |
C8 H8 O |
| IUPAC Name |
1-phenylethanone; acetophenone |
| InChI |
InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3 |
| InChIKey |
KWOLFJPFCHCOCG-UHFFFAOYSA-N |
| KEGG Compound ID |
C07133 |
| KEGG Pathways |
PATH: map00642 Ethylbenzene degradation |
| PubChem Compound ID |
7410 |
| SMILES |
CC(=O)C1=CC=CC=C1 |
| Source File Reference |
bmse000286 |
