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/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3/b10-8+

PubChem Compound (CID): 5281553
CAS Registry number: 13877-91-3
MMCD: cq_06542
CAS Registry number: 11022-64-3 1856-63-9 3779-61-1 11009-78-2 13877-91-3
EPA DSSTox: 44137
ChEBI: CHEBI:64280
LipidMAPS: LMPR0102010021
BioCyc: CPD-4889
ChemIDplus: 0013877913
ChemSpider: 4444881
EINECS: 237-641-2
KEGG Compound ID: C09873
NIST Chemistry WebBook: 60136743

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,