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: C10H16O

Natural Isotopic Abundance Mass: 152.23344

Mono-Isotopic Molecular Masses:

  • C12N14: 152.1201151357
  • C13N14: 162.1536635137
  • C12N15: 152.1201151357
  • C13N15: 162.1536635137

InChI string: InChI=1S/C10H16O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,8-9,11H,4-6H2,1-2H3/t8-,9-/m1/s1

PubChem Compound (CID): 10582
CAS Registry number: 111957-74-5 19250-18-1 6712-78-3 515-00-4
Sigma-Aldrich: W343900_ALDRICH
ChemIDplus: 006712783
ChemSpider: 14345215
EINECS: 208-193-5
DTP/NCI: 408846
LipidMAPS: LMPR01020091
UM-BBD: c0630
KEGG Compound ID: C11938
ChemDB: 6681870
NIST Chemistry WebBook: 1377020265
MMCD: cq_08512
MDL: MFCD00001341

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,