Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB


Graphical representations:


View large 3D structure

Molecular Formula: C8H18O

Natural Isotopic Abundance Mass: 130.22792

Mono-Isotopic Molecular Masses:

  • C12N14: 130.1357651999
  • C13N14: 138.1626039023
  • C12N15: 130.1357651999
  • C13N15: 138.1626039023

InChI string: InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3

MMCD: cq_00509
PubChem Compound (CID): 957
CAS Registry number: 111-87-5
CAS Registry number: 111-87-5
Sigma-Aldrich: 95446_FLUKA
ChEBI: CHEBI:16188
EPA DSSTox: 26894
UM-BBD: c0045
ChemSpider: 14505303
KEGG Compound ID: C00756
NMRShiftDB: 10008666
NIST Chemistry WebBook: 6055516

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73,