bmse000481 Phenyl Acetate at BMRB

Phenyl Acetate

Phenyl acetate; Acetic acid,phenyl ester; Acetic acid, phenyl ester; Acetic acid phenyl ester; Phenol acetate; Acetylphenol; Phenyl Acetate; Acetyl phenol; acetic acid, phenyl ester

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

Phenyl Acetate

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.