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:

Acetophenone image

View large 3D structure

Molecular Formula: C8 H8 O

Natural Isotopic Abundance Mass: 120.1485200000

Mono-Isotopic Molecular Masses:

  • C12N14: 120.057514879
  • C13N14: 128.084353581
  • C12N15: 120.057514879
  • C13N15: 128.084353581

InChI String: InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3

canonical SMILES: CC(=O)C1=CC=CC=C1

IUPAC: IUPAC openeye: IUPAC cas: IUPAC systematic

IUPAC traditional

PubChem Substance (SID):   85165090   150475   9324
PubChem Compound (CID):   7410
KEGG: Compound ID   C07113
CAS Registry IDs:   98-86-2
PDB Chemical Component   AC0
Miscellaneous Databases and IDs:   ChemIDplus 000098862   EINECS 202-708-7   CCRIS 1341   HSDB 969   FEMA No. 2009

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

Atom numbering calculated using ALATIS. Citation: 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,