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: C10H14O

Natural Isotopic Abundance Mass: 150.21756

Mono-Isotopic Molecular Masses:

  • C12N14: 150.1044650715
  • C13N14: 160.1380134495
  • C12N15: 150.1044650715
  • C13N15: 160.1380134495

InChI string: InChI=1S/C10H14O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,6,8-9H,4-5H2,1-2H3/t8-,9-/m1/s1

PubChem Compound (CID): 61130
CAS Registry number: 564-94-3 57526-63-3 23727-16-4
Sigma-Aldrich: 218243_ALDRICH
LipidMAPS: LMPR01020092
ChemIDplus: 000564943
UM-BBD: c0632
ChemSpider: 11649942
EINECS: 209-274-8
KEGG Compound ID: C11939
ChemDB: 4581895
NIST Chemistry WebBook: 298720437
DTP/NCI: 54384
MMCD: cq_08513
MDL: MFCD00074768

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,