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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
DescriptionFlavouring ingredient
CAS Number101-94-0
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
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
DescriptionThis compound belongs to the class of organic compounds known as phenylacetic acid derivatives. These are compounds containing a phenylacetic acid moiety, which consists of a phenyl group substituted at the second position by an acetic acid.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylacetic acid derivatives
Direct ParentPhenylacetic acid derivatives
Alternative Parents
Substituents
  • Phenylacetate
  • Phenol ester
  • Toluene
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
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
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014l-9700000000-76bc90418ec85695d94aView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014l-9700000000-76bc90418ec85695d94aView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-054o-8910000000-bebc47ffddf3d6ae03c3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-1690000000-0fc179be4e6ca1bb9784View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-066r-2910000000-47863ea584a6ebfd2f5dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0693-9500000000-f9745d4c1d1ed5aeb32fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0590000000-f650d45ef7438852e151View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0930000000-dc55709bbfdc01367240View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-4900000000-3e50c4dad651e31a7655View in MoNA
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
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