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: C10H16

Natural Isotopic Abundance Mass: 136.23404

Mono-Isotopic Molecular Masses:

  • C12N14: 136.1252005136
  • C13N14: 146.1587488916
  • C12N15: 136.1252005136
  • C13N15: 146.1587488916

InChI string: InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4H,5-7H2,1-3H3

PubChem Compound (CID): 11463
CAS Registry number: 69073-38-7 586-62-9
Sigma-Aldrich: W304603_ALDRICH
EPA DSSTox: 41495
HSDB: 5702
ChemIDplus: 000586629
ChemSpider: 13885253
EINECS: 209-578-0
KEGG Compound ID: C06075
ChemDB: 6691720
NIST Chemistry WebBook: 2216120360
MMCD: cq_03419
MDL: MFCD00049191

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,