| SpectraBase Spectrum ID |
AfVvfZcQXpM |
| Name |
Vanillin |
| Acquisition Mode |
SIMULTANEOUS |
| CAS Registry Number |
52447-63-9; 121-33-5; 8014-42-4 |
| ChEBI ID |
18346 |
| Comments |
Saturated vanillin - Sigma-Aldrich
Solvent D2O Buffer sodium phosphate Cytocide sodium azide Reference 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 |
| Formula |
C8 H8 O3 |
| IUPAC Name |
4-hydroxy-3-methoxybenzaldehyde; 4-hydroxy-3-methoxy-benzaldehyde |
| InChI |
InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3 |
| InChIKey |
MWOOGOJBHIARFG-UHFFFAOYSA-N |
| KEGG Compound ID |
C00755 |
| PubChem Compound ID |
1183 |
| SMILES |
COC1=C(C=CC(=C1)C=O)O |
| Source File Reference |
bmse000343 |
