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Showing Compound p-Tolyl phenylacetate (FDB021553)

Record Information
Version1.0
Creation date2010-04-08 22:15:46 UTC
Update date2015-07-21 06:53:58 UTC
Primary IDFDB021553
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namep-Tolyl phenylacetate
Descriptionp-Tolyl phenylacetate 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. p-Tolyl phenylacetate is an animal, honey, and hyacinth tasting compound. Based on a literature review very few articles have been published on p-Tolyl phenylacetate.
CAS Number101-94-0
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
p-Tolyl phenylacetic acidGenerator
4-Methylphenyl benzeneacetateHMDB
4-Methylphenyl phenylacetateHMDB
Acetic acid, phenyl-, P-tolyl esterHMDB
Acetic acid, phenyl-, P-tolyl ester (6ci,7ci,8ci)HMDB
Benzeneacetic acid, 4-methylphenyl esterHMDB
FEMA 3077HMDB
P-Cresyl alpha -toluateHMDB
P-Cresyl alpha-toluateHMDB
P-Cresyl phenylacetateHMDB
P-Methylphenyl alpha-toluateHMDB
P-Methylphenyl phenylacetateHMDB
P-Tolyl alpha -toluateHMDB
P-Tolyl alpha-toluateHMDB
Phenylacetic acid P-cresyl esterHMDB
Phenylacetic acid, P-tolyl esterHMDB
Acetic acid, phenyl-, p-tolyl esterbiospider
Acetic acid, phenyl-, p-tolyl ester (6CI,7CI,8CI)biospider
Cresyl alpha-toluate, p-biospider
Cresyl phenylacetate, p-biospider
Methylphenyl alpha-toluate, p-biospider
Methylphenyl phenylacetate, p-biospider
P-cresyl α-toluatebiospider
P-cresyl phenylacetatebiospider
P-tolyl α-toluatebiospider
p-Tolyl phenylacetatedb_source
Phenylacetic acid p-cresyl esterbiospider
Phenylacetic acid, p-tolyl esterbiospider
Tolyl alpha-toluate, p-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.0063 g/LALOGPS
logP3.87ALOGPS
logP3.93ChemAxon
logS-4.6ALOGPS
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity66.95 m³·mol⁻¹ChemAxon
Polarizability25.27 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC15H14O2
IUPAC name4-methylphenyl 2-phenylacetate
InChI IdentifierInChI=1S/C15H14O2/c1-12-7-9-14(10-8-12)17-15(16)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChI KeyOJEQSSJFSNLMLB-UHFFFAOYSA-N
Isomeric SMILESCC1=CC=C(OC(=O)CC2=CC=CC=C2)C=C1
Average Molecular Weight226.275
Monoisotopic Molecular Weight226.099379691
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 Parents
Substituents
  • Phenol ester
  • Phenoxy compound
  • Toluene
  • 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 DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 79.62%; H 6.24%; O 14.14%DFC
Melting PointMp 76° (EtOH)DFC
Boiling PointBp 310°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSp-Tolyl phenylacetate, non-derivatized, GC-MS Spectrumsplash10-014l-9700000000-76bc90418ec85695d94aSpectrum
GC-MSp-Tolyl phenylacetate, non-derivatized, GC-MS Spectrumsplash10-014l-9700000000-76bc90418ec85695d94aSpectrum
Predicted GC-MSp-Tolyl phenylacetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-054o-8910000000-bebc47ffddf3d6ae03c3Spectrum
Predicted GC-MSp-Tolyl phenylacetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-1690000000-0fc179be4e6ca1bb97842016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-066r-2910000000-47863ea584a6ebfd2f5d2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0693-9500000000-f9745d4c1d1ed5aeb32f2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0590000000-f650d45ef7438852e1512016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0930000000-dc55709bbfdc013672402016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-4900000000-3e50c4dad651e31a76552016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-3390000000-571a6305071de33d51b82021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9730000000-16aeac782e4d84b78cf12021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9200000000-ec677e39a7b458044fc42021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a6r-0980000000-bacb5b8d0eb3880b91102021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0900000000-bf59f0dd4bb1e8e2a9182021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9800000000-0ce52edcf13fe3332ef32021-09-22View Spectrum
NMRNot Available
ChemSpider ID54958
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID60997
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB41564
CRC / DFC (Dictionary of Food Compounds) IDFDG02-B:PBK07-S
EAFUS ID3696
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1003971
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
animal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rose
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
honey
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
narcissus
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
lily
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
hyacinth
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference