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Octane
SpectraBase Compound ID ANvsjtBzBwG
InChI InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3
InChIKey TVMXDCGIABBOFY-UHFFFAOYSA-N
Mol Weight 114.23 g/mol
Molecular Formula C8H18
Exact Mass 114.140851 g/mol

1H Nuclear Magnetic Resonance (NMR) Spectrum

1H Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID BbGUifbI0hQ
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