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: C4H10O

Natural Isotopic Abundance Mass: 74.1216

Mono-Isotopic Molecular Masses:

  • C12N14: 74.0731649431
  • C13N14: 78.0865842943
  • C12N15: 74.0731649431
  • C13N15: 78.0865842943

InChI string: InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3

PubChem Compound (CID): 263
CAS Registry number: 5593-70-4 14254-05-8 71-36-3
Sigma-Aldrich: B7906_SIGMA
ChEBI: CHEBI:28885
ChemIDplus: 014254058
ChemSpider: 16234056
BIND: 523
MMDB: 50995.4
EINECS: 238-128-6
NMRShiftDB: 10016622
EPA DSSTox: 13728
ZINC: ZINC01530354
DrugBank: DB02145
KEGG Compound ID: C06142
NIST Chemistry WebBook: 4004658857
PDB Compound ID: 1BO

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,