Record Information
Version1.0
Creation date2010-04-08 22:12:40 UTC
Update date2015-07-20 23:33:01 UTC
Primary IDFDB016824
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePhenethyl anthranilate
Description2-Phenylethyl 2-aminobenzoate belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. 2-Phenylethyl 2-aminobenzoate is a sweet, floral, and grape tasting compound. Based on a literature review very few articles have been published on 2-Phenylethyl 2-aminobenzoate.
CAS Number133-18-6
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.018 g/LALOGPS
logP3.36ALOGPS
logP3.81ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)19.4ChemAxon
pKa (Strongest Basic)2.19ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area52.32 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity72.15 m³·mol⁻¹ChemAxon
Polarizability26.64 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC15H15NO2
IUPAC name2-phenylethyl 2-aminobenzoate
InChI IdentifierInChI=1S/C15H15NO2/c16-14-9-5-4-8-13(14)15(17)18-11-10-12-6-2-1-3-7-12/h1-9H,10-11,16H2
InChI KeyPXWNBAGCFUDYBE-UHFFFAOYSA-N
Isomeric SMILESNC1=CC=CC=C1C(=O)OCCC1=CC=CC=C1
Average Molecular Weight241.2851
Monoisotopic Molecular Weight241.110278729
Classification
Description Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentBenzoic acid esters
Alternative Parents
Substituents
  • Aminobenzoic acid or derivatives
  • Benzoate ester
  • Benzoyl
  • Aniline or substituted anilines
  • Vinylogous amide
  • Amino acid or derivatives
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • 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
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSPhenethyl anthranilate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00dl-9700000000-6c26d212a5d742a5d6a3Spectrum
Predicted GC-MSPhenethyl anthranilate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - 60V, Positivesplash10-0a4i-2900000000-ad3466562eaae71e84792021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 75V, Positivesplash10-0pb9-4900000000-9210ef179a20c86429582021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 45V, Positivesplash10-0a4i-0910000000-816b76185995917ea4552021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 90V, Positivesplash10-0pb9-9800000000-5513b4055088b00962902021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 75V, Positivesplash10-0pb9-4900000000-98d88912915da0d85a6d2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 15V, Positivesplash10-0ab9-0940000000-f79c77a97f67ea16b3002021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-0a4i-0920000000-d3a0f33a7edc011317f42021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 60V, Positivesplash10-0a4i-2900000000-aa16e8fcf2988f9128ed2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 45V, Positivesplash10-0a4i-0910000000-f175a7ef922934d3970d2021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002f-1490000000-2a3ccaa8accb78b5097e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-1920000000-d5fb9c92293e9a79234a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-1093-9400000000-10c111659635421d30c82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-3490000000-1637f479cfd46d5d501f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-8920000000-191b1a3cb0428b0a8d822016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9300000000-afe21cb01c6b7a32ce8f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dl-0930000000-e26dc354d012f99382b22021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-1900000000-f22cb96ffff5a4e74d402021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002f-9400000000-2f9f7819a8c452f6cd472021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-1290000000-23dfc38f232faf2a95882021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9100000000-669b5b18afc4eb12a30b2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-eef4c1f804c025cbb9782021-09-22View Spectrum
NMRNot Available
ChemSpider ID8296
ChEMBL IDCHEMBL1488668
KEGG Compound IDNot Available
Pubchem Compound ID8615
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37696
CRC / DFC (Dictionary of Food Compounds) IDBLS86-X:KTL26-V
EAFUS ID2959
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1006421
SuperScent ID8615
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
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Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference