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

PubChem Compound (CID): 26447
CAS Registry number: 14073-97-3 21060-23-1 10458-14-7
Sigma-Aldrich: W266701_ALDRICH
ChEBI: CHEBI:15410
ChemBank: Spectrum_001299
ChemIDplus: 014073973
ChemSpider: 24636
EINECS: 237-926-1
NMRShiftDB: 20062595
NIAID: 032329
CambridgeSoft Corporation: 6172
Emory University Molecular Libraries Screening Center: SPECTRUM300564
LipidMAPS: LMPR01020019
ZINC: ZINC00967796
UM-BBD: c1067
KEGG Compound ID: C00843
MMCD: cq_00574
MDL: MFCD00001634

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,