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: C10H18O

Natural Isotopic Abundance Mass: 154.24932

Mono-Isotopic Molecular Masses:

  • C12N14: 154.1357651999
  • C13N14: 164.1693135779
  • C12N15: 154.1357651999
  • C13N15: 164.1693135779

InChI string: InChI=1S/C10H18O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7-8,11H,4-6H2,1-3H3/t7-,8-,10+/m0/s1

PubChem Compound (CID): 6997371
Sigma-Aldrich: 46198_FLUKA
ZINC: ZINC00968128
ChemSpider: 5365080
Thomson Pharma: 01396144
MMCD: cq_01466
MDL: MFCD00003760

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,