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: C6H12

Natural Isotopic Abundance Mass: 84.15948

Mono-Isotopic Molecular Masses:

  • C12N14: 84.0939003852
  • C13N14: 90.114029412
  • C12N15: 84.0939003852
  • C13N15: 90.114029412

InChI string: InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2

PubChem Compound (CID): 8078
CAS Registry number: 68411-76-7 110-82-7 25012-93-5
Sigma-Aldrich: 227048_ALDRICH
ChEBI: CHEBI:29005
HSDB: 60
ChemIDplus: 025012935
Caswell No.: 269
ChemSpider: 13691928
MMDB: 68047.4
EINECS: 203-806-2
CCRIS: 3928
NMRShiftDB: 10811
DTP/NCI: 406835
EPA Pesticide Chemical Code: 025901
EPA DSSTox: 31070
UM-BBD: c0941
DrugBank: DB03561
KEGG Compound ID: C11249
ChemDB: 3969574
NIST Chemistry WebBook: 2054881076
MMCD: cq_07897
MDL: MFCD00003814
PDB Compound ID: CHX

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,