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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-12 02:18:36 UTC
Update Date2023-02-21 17:28:28 UTC
HMDB IDHMDB0040733
Secondary Accession Numbers
  • HMDB40733
Metabolite Identification
Common NamePhenyl acetate
DescriptionPhenyl acetate, also known as acetylphenol, is an aromatic fatty acid metabolite of phenylalanine with potential antineoplastic activity. Naturally occurring in mammals, phenylacetate induces differentiation, growth inhibition, and apoptosis in tumor cells. Its mechanisms of action include decreased protein prenylation, activation of the peroxisome proliferation-activated receptors, inhibition of DNA methylation, and depletion of glutamine. Phenyl acetate belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. Phenyl acetate has a phenolic-like taste.
Structure
Data?1677000508
Synonyms
ValueSource
Acetic acid,phenyl esterChEBI
AcetylphenolChEBI
Phenol acetateChEBI
Acetate,phenyl esterGenerator
Phenol acetic acidGenerator
Phenyl acetic acidGenerator
AcetatesHMDB
Acetic acid phenyl esterHMDB
Acetic acid, phenyl esterHMDB
AcetoxybenzeneHMDB
Acetyl phenolHMDB
FEMA 3958HMDB
Fenylester kyseliny octoveHMDB
Phenyl ester OF acetic acidHMDB
Chemical FormulaC8H8O2
Average Molecular Weight136.1479
Monoisotopic Molecular Weight136.0524295
IUPAC Namephenyl acetate
Traditional Namephenyl acetate
CAS Registry Number122-79-2
SMILES
CC(=O)OC1=CC=CC=C1
InChI Identifier
InChI=1S/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3
InChI KeyIPBVNPXQWQGGJP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol esters
Sub ClassNot Available
Direct ParentPhenol esters
Alternative Parents
Substituents
  • Phenol ester
  • Phenoxy compound
  • Monocyclic benzene moiety
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-30 °CNot Available
Boiling Point196.00 to 198.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility4639 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.49Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not Specifiedasymptomatic diverticulosis details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not Specifiedsymptomatic uncomplicated diverticular disease details
Associated Disorders and Diseases
Disease References
Diverticular disease
  1. Tursi A, Mastromarino P, Capobianco D, Elisei W, Miccheli A, Capuani G, Tomassini A, Campagna G, Picchio M, Giorgetti G, Fabiocchi F, Brandimarte G: Assessment of Fecal Microbiota and Fecal Metabolome in Symptomatic Uncomplicated Diverticular Disease of the Colon. J Clin Gastroenterol. 2016 Oct;50 Suppl 1:S9-S12. doi: 10.1097/MCG.0000000000000626. [PubMed:27622378 ]
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB020542
KNApSAcK IDC00053673
Chemspider ID28969
KEGG Compound IDC15583
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPhenyl_acetate
METLIN IDNot Available
PubChem Compound31229
PDB IDNot Available
ChEBI ID8082
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1099401
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .