You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:57:26 UTC
Update Date2019-01-11 19:54:06 UTC
HMDB IDHMDB0037696
Secondary Accession Numbers
  • HMDB37696
Metabolite Identification
Common Name2-Phenylethyl 2-aminobenzoate
Description2-Phenylethyl 2-aminobenzoate is a flavouring ingredient.
Structure
Data?1547236446
Synonyms
ValueSource
2-Phenylethyl anthranilateHMDB
2-Phenylethyl O-aminobenzoateHMDB
2-Phenylethyl-O-aminobenzoateHMDB
Anthranilic acid, phenethyl esterHMDB
Anthranilic acid, phenylethyl esterHMDB
Benzoic acid, 2-amino-, 2-phenylethyl esterHMDB
Benzyl carbinyl anthranilateHMDB
Benzylcarbinyl anthranilateHMDB
beta -Phenethyl-O-aminobenzoateHMDB
beta -Phenylethyl anthranilateHMDB
beta-Phenethyl O-aminobenzoateHMDB
beta-Phenethyl-O-aminobenzoateHMDB
beta-Phenylethyl anthranilateHMDB
FEMA 2859HMDB
Phenethyl anthranilateHMDB
Phenylethyl anthranilateHMDB
Chemical FormulaC15H15NO2
Average Molecular Weight241.2851
Monoisotopic Molecular Weight241.110278729
IUPAC Name2-phenylethyl 2-aminobenzoate
Traditional Name2-phenylethyl 2-aminobenzoate
CAS Registry Number133-18-6
SMILES
NC1=CC=CC=C1C(=O)OCCC1=CC=CC=C1
InChI Identifier
InChI=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
Chemical Taxonomy
DescriptionThis compound 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:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point42 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dl-9700000000-6c26d212a5d742a5d6a3JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002f-1490000000-2a3ccaa8accb78b5097eJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-1920000000-d5fb9c92293e9a79234aJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-1093-9400000000-10c111659635421d30c8JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-3490000000-1637f479cfd46d5d501fJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-8920000000-191b1a3cb0428b0a8d82JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9300000000-afe21cb01c6b7a32ce8fJSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB016824
KNApSAcK IDNot Available
Chemspider ID8296
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8615
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .