BMRB

Biological Magnetic Resonance Data Bank


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

Phenyl Acetate

Graphical representations:

Phenyl Acetate 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: InChI=1S/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3

canonical and isomeric SMILES: CC(=O)OC1=CC=CC=C1

PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME
phenyl acetate

PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac CAS NAME
acetic acid phenyl ester

PUBCHEM iupac SYSTEMATIC NAME
phenyl ethanoate

PubChem Substance (SID):   85165266   17396575   10505870
PubChem Compound (CID):   31229
KEGG: Compound ID   C00548
CAS Registry IDs:   122-79-2
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich W395803_ALDRICH   ChEBI CHEBI:8082   ZINC ZINC00388064   ChemSpider 15211546   NMRShiftDB 20034899   DTP/NCI 27795   NIST Chemistry WebBook 2094849341   MMCD cq_00393   MDL MFCD00008699

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.