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: C6H10O

Natural Isotopic Abundance Mass: 98.143

Mono-Isotopic Molecular Masses:

  • C12N14: 98.0731649431
  • C13N14: 104.0932939699
  • C12N15: 98.0731649431
  • C13N15: 104.0932939699

InChI string: InChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3/b5-4+

PubChem Compound (CID): 5281168
CAS Registry number: 505-57-7 6728-26-3
Sigma-Aldrich: 132659_ALDRICH
EPA DSSTox: 21609
LipidMAPS: LMFA06000002
ZINC: ZINC01531148
ChemIDplus: 006728263
ChemSpider: 4444608
EINECS: 229-778-1
CCRIS: 4565
KEGG Compound ID: C08497
Beilstein Handbook Reference: 4-01-00-03468
Comparative Toxicogenomics Database: C051750
NIST Chemistry WebBook: 147808639
MMCD: cq_05183
MDL: MFCD00007008

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,