RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet IDRM0136710
RefMet namePhenyl acetate
Systematic namephenyl acetate
SynonymsPubChem Synonyms
Exact mass136.052430 (neutral)
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View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC8H8O2View other entries in RefMet with this formula
Molecular descriptors
Molfile49149 (Download molfile/View MW Metabolite Database details)
InChIInChI=1S/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3
InChIKeyIPBVNPXQWQGGJP-UHFFFAOYSA-NView other enantiomers/diastereomers of this metabolite in RefMet
SMILESCC(=O)Oc1ccccc1
Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super ClassBenzenoids
Main ClassPhenols
Sub ClassPhenol esters
Distribution of Phenyl acetate in NMDR studies
SpeciesPlot Species distribution
Sample sourcePlot Sample source(tissue) distribution
StudiesNMDR Studies reporting Phenyl acetate
External Links
Pubchem CID31229
ChEBI ID8082
KEGG IDC00548
HMDB IDHMDB0040733
Chemspider ID28969
EPA CompToxDTXCID4030178
Spectral data for Phenyl acetate standards
BMRB ID(NMR)View NMR spectra
NP-MRD ID(NMR)View NMR spectra
MassBank(EU)View MS spectra
Structural annotation level
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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