| SpectraBase Spectrum ID |
ITJj88qqnV |
| Name |
Octane |
| Acquisition Mode |
SIMULTANEOUS |
| CAS Registry Number |
111-65-9; 31372-91-5 |
| ChEBI ID |
17590 |
| Comments |
Saturated Octane - Sigma-Aldrich
Solvent CDCl3, temperature 298 K |
| Copyright |
Database Compilation Copyright © 2021-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Data Source |
Madison Metabolomics Consortium |
| Formula |
C8 H18 |
| IUPAC Name |
octane |
| InChI |
InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3 |
| InChIKey |
TVMXDCGIABBOFY-UHFFFAOYSA-N |
| KEGG Compound ID |
C01387 |
| PubChem Compound ID |
356 |
| SMILES |
CCCCCCCC |
| Source File Reference |
bmse000480 |
