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:


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Molecular Formula: C10H12O

Natural Isotopic Abundance Mass: 148.20168

Mono-Isotopic Molecular Masses:

  • C12N14: 148.0888150073
  • C13N14: 158.1223633853
  • C12N15: 148.0888150073
  • C13N15: 158.1223633853

InChI string: InChI=1S/C10H12O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-8H,1-2H3

PubChem Compound (CID): 326
CAS Registry number: 122-03-2
Sigma-Aldrich: W234109_ALDRICH
BioCyc: CPD-1003
ChemIDplus: 000122032
EINECS: 204-516-9
NMRShiftDB: 10024885
DTP/NCI: 4886
CambridgeSoft Corporation: 2014
EPA DSSTox: 21974
ZINC: ZINC00968248
UM-BBD: c0377
KEGG Compound ID: C06577
Beilstein Handbook Reference: 4-07-00-00723
NIST Chemistry WebBook: 1376662748
MMCD: cq_03756
MDL: MFCD00006953

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,