Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB


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Molecular Formula: C8H15NO

Natural Isotopic Abundance Mass: 141.2108

Mono-Isotopic Molecular Masses:

  • C12N14: 141.1153641088
  • C13N14: 149.1422028112
  • C12N15: 142.112399002
  • C13N15: 150.1392377044

InChI string: InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/t6-,7+,8-

PubChem Compound (CID): 8424
CAS Registry number: 120-29-6
MMCD: cq_00493
CAS Registry number: 120-29-6 28390-68-3
Sigma-Aldrich: 93550_FLUKA
ChemIDplus: 0000120296
EINECS: 204-384-2
NMRShiftDB: 20142310
KEGG Compound ID: C00729
Beilstein Handbook Reference: 5-21-01-00219
NIST Chemistry WebBook: 2251687233
NIST: 2251687233

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,