BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

6-Methylhept-5-en-2-one

6-Methylhept-5-en-2-one synonyms

6-Methyl-5-hepten-2-one

Wikipedia:

Graphical representations:

6-Methylhept-5-en-2-one image

View large 3D structure

Molecular Formula: C8H14O

Natural Isotopic Abundance Mass: 126.19616

Mono-Isotopic Molecular Masses:

  • C12N14: 126.104465068
  • C13N14: 134.131303772
  • C12N15: 126.104465068
  • C13N15: 134.131303772

InChI String: InChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3

SMILES:

PubChem Substance (SID):   n/a
PubChem Compound (CID):   9862
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   0VT
Miscellaneous Databases and IDs:   MMCD cq_04299

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, https://www.nature.com/articles/sdata201773