| SpectraBase Spectrum ID |
F5KBSxGJQ8q |
| Name |
3-Isochromanone |
| Acquisition Mode |
SIMULTANEOUS |
| CAS Registry Number |
4385-35-7 |
| Comments |
Saturated 3-isochromanone - Sigma-Aldrich
Solvent CDCl37.4, temperature 298 K |
| Copyright |
Database Compilation Copyright © 2021-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Data Source |
Madison Metabolomics Consortium |
| Formula |
C9 H8 O2 |
| IUPAC Name |
isochroman-3-one; 3-isochromanone |
| InChI |
InChI=1S/C9H8O2/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-4H,5-6H2 |
| InChIKey |
ILHLUZUMRJQEAH-UHFFFAOYSA-N |
| KEGG Compound ID |
C07728 |
| KEGG Pathways |
PATH: ko00628 Fluorene degradation |
| PubChem Compound ID |
78092 |
| SMILES |
C1C2=CC=CC=C2COC1=O |
| Source File Reference |
bmse000539 |
