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: C10H20O

Natural Isotopic Abundance Mass: 156.2652

Mono-Isotopic Molecular Masses:

  • C12N14: 156.1514152641
  • C13N14: 166.1849636421
  • C12N15: 156.1514152641
  • C13N15: 166.1849636421

InChI string: InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10+/m1/s1

CAS Registry number: 15356-60-2 89-78-1
ChEBI: CHEBI:15402
ChemSpider: 388397
KEGG Compound ID: C00553
LipidMAPS: LMPR01020017
MDL: MFCD00062980
MMCD: cq_00395
NMRShiftDB: 10008950
PubChem Compound (CID): 439263
Sigma-Aldrich: 72134_FLUKA

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,