| SpectraBase Spectrum ID |
7kwHVQufdEF |
| Name |
Hexanoic acid |
| Acquisition Mode |
SIMULTANEOUS |
| CAS Registry Number |
70248-25-8; 142-62-1 |
| ChEBI ID |
30776 |
| Comments |
100 mM Hexanoic acid - 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 H12 O2 |
| IUPAC Name |
hexanoic acid |
| InChI |
InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8) |
| InChIKey |
FUZZWVXGSFPDMH-UHFFFAOYSA-N |
| KEGG Compound ID |
C01585 |
| PubChem Compound ID |
8892 |
| SMILES |
CCCCCC(=O)O |
| Source File Reference |
bmse000351 |
