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: C8H18

Natural Isotopic Abundance Mass: 114.22852

Mono-Isotopic Molecular Masses:

  • C12N14: 114.1408505778
  • C13N14: 122.1676892802
  • C12N15: 114.1408505778
  • C13N15: 122.1676892802

InChI string: InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3

PubChem Compound (CID): 356
CAS Registry number: 111-65-9 31372-91-5
Sigma-Aldrich: 296988_ALDRICH
ChEBI: CHEBI:17590
EPA DSSTox: 26883
HSDB: 108
BioCyc: CPD-148
ChemIDplus: 000111659
ChemSpider: 11636330
MMDB: 49922.4
EINECS: 203-892-1
NMRShiftDB: 10016354
KEGG Compound ID: C01387
NIST Chemistry WebBook: 3265695973
MMCD: cq_00922
MDL: MFCD00009556
PDB Compound ID: OCT

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,