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: C8H16O

Natural Isotopic Abundance Mass: 128.21204

Mono-Isotopic Molecular Masses:

  • C12N14: 128.1201151357
  • C13N14: 136.1469538381
  • C12N15: 128.1201151357
  • C13N15: 136.1469538381

InChI string: InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3

PubChem Compound (CID): 454
CAS Registry number: 124-13-0
MMCD: cq_01006
Beilstein Registry Number: 1744086
MDL number: MFCD00007029
CAS Registry number: 124-13-0
Sigma-Aldrich: O5608_ALDRICH
ChEBI: CHEBI:17935
EPA DSSTox: 37787
LipidMAPS: LMFA06000028
BindingDB: 50028817
BioCyc: CPD-371
UM-BBD: c0046
NMRShiftDB: 20031905
KEGG Compound ID: C01545

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,