BMRB

Biological Magnetic Resonance Data Bank


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

acetovanillone

Graphical representations:

acetovanillone image

Molecular Formula: C9 H10 O3

Natural Isotopic Abundance Mass: 166.1739

Mono-Isotopic Molecular Masses:

  • C12N14: 166.0629941873
  • C13N14: 175.0931877275
  • C12N15: 166.0629941873
  • C13N15: 175.0931877275

InCHi String: InChI=1S/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3

canonical and isomeric SMILES: CC(=O)C1=CC(=C(C=C1)O)OC

PUBCHEM iupac NAME: PUBCHEM iupac CAS NAME
1-(4-hydroxy-3-methoxyphenyl)ethanone

PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac SYSTEMATIC NAME
1-(4-hydroxy-3-methoxy-phenyl)ethanone

PubChem Substance (SID):   85165360   37204904   955525
PubChem Compound (CID):   2214
KEGG: Compound ID   C11380
CAS Registry IDs:   498-02-2
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich W508454_ALDRICH   ChEBI CHEBI:2781   ChemSpider 10538201   ZINC ZINC00162515   NIST Chemistry WebBook 3489687771   MMCD cq_08019   MDL MFCD00008747

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.