Record Information
Version1.0
Creation date2010-04-08 22:15:06 UTC
Update date2015-07-21 06:46:20 UTC
Primary IDFDB020542
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePhenyl acetate
DescriptionFlavouring ingredient in baked goods and candies
CAS Number122-79-2
Structure
Thumb
Synonyms
SynonymSource
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
Phenyl ester of acetic acidbiospider
Predicted Properties
PropertyValueSource
Water Solubility2.19 g/LALOGPS
logP1.59ALOGPS
logP1.58ChemAxon
logS-1.8ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity37.19 m³·mol⁻¹ChemAxon
Polarizability14.12 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC8H8O2
IUPAC namephenyl acetate
InChI IdentifierInChI=1S/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3
InChI KeyIPBVNPXQWQGGJP-UHFFFAOYSA-N
Isomeric SMILESCC(=O)OC1=CC=CC=C1
Average Molecular Weight136.1479
Monoisotopic Molecular Weight136.0524295
Classification
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 ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 70.58%; H 5.92%; O 23.50%DFC
Melting Point-30 oC
Boiling PointBp 196°DFC
Experimental Water SolubilityNot Available
Experimental logP1.49HANSCH,C ET AL. (1995)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd44 1.09DFC
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-0b59e893a4f5460e26bbView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-46bc16d1beb8d7789c2eView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-aa83092457f08d648525View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9100000000-3a877697eccd11d30a32View in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0006-9200000000-4b4d6e5468823eb64bb2View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-c511fa85854cadfd24e7View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-0b59e893a4f5460e26bbView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-46bc16d1beb8d7789c2eView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-aa83092457f08d648525View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9100000000-3a877697eccd11d30a32View in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0006-9200000000-4b4d6e5468823eb64bb2View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-c511fa85854cadfd24e7View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-430a8b427074289f0ff2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-4900000000-efe914cd047a67f77941View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000b-9500000000-941129b7d4167227cb1fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f6t-9000000000-804c6d0cab88699ce538View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000l-5900000000-49b7257e89dc1bbcb2e5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9400000000-263fdbf1ac16f47c6a72View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-f5c0b0b4dd982189ae76View in MoNA
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID28969
ChEMBL IDCHEMBL289559
KEGG Compound IDC15583
Pubchem Compound ID31229
Pubchem Substance IDNot Available
ChEBI ID8082
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40733
CRC / DFC (Dictionary of Food Compounds) IDMTL83-G:MTL83-G
EAFUS ID2992
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1099401
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
phenolic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference