BMRB

Biological Magnetic Resonance Data Bank


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

P-hydroxyacetophenone

Graphical representations:

p-hydroxyacetophenone image

Molecular Formula: C8 H8 O2

Natural Isotopic Abundance Mass: 136.14792

Mono-Isotopic Molecular Masses:

  • C12N14: 136.052429501
  • C13N14: 144.0792682034
  • C12N15: 136.052429501
  • C13N15: 144.0792682034

InCHi String:

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

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
1-(4-hydroxyphenyl)ethanone

PubChem Substance (SID):   85165367   48419530   15047278
PubChem Compound (CID):   7469
KEGG: Compound ID   C10700
CAS Registry IDs:   99-93-4
PDB Chemical Component   AC6
Miscellaneous Databases and IDs:   Sigma-Aldrich 278564_ALDRICH   EPA DSSTox 39404   ZINC ZINC00330136   UM-BBD c0694   SMID AC6   NMRShiftDB 10008663   NIST Chemistry WebBook 3419523591   MMCD cq_07365   MDL MFCD00002359

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.