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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:00:58 UTC
Update Date2019-07-23 06:17:41 UTC
HMDB IDHMDB0035072
Secondary Accession Numbers
  • HMDB35072
Metabolite Identification
Common Name2-Methylpropyl 2-aminobenzoate
Description2-Methylpropyl 2-aminobenzoate is used in food flavourin
Structure
Data?1563862661
Synonyms
ValueSource
Anthranilic acid, isobutyl esterHMDB
Benzoic acid, 2-amino-, 2-methylpropyl esterHMDB
FEMA 2182HMDB
Isobutyl 2-aminobenzoateHMDB
Isobutyl anthranilateHMDB
Isobutyl O-aminobenzoateHMDB
Chemical FormulaC11H15NO2
Average Molecular Weight193.2423
Monoisotopic Molecular Weight193.110278729
IUPAC Name2-methylpropyl 2-aminobenzoate
Traditional Name2-methylpropyl 2-aminobenzoate
CAS Registry Number7779-77-3
SMILES
CC(C)COC(=O)C1=CC=CC=C1N
InChI Identifier
InChI=1S/C11H15NO2/c1-8(2)7-14-11(13)9-5-3-4-6-10(9)12/h3-6,8H,7,12H2,1-2H3
InChI KeyILCLJQFCMRCPNM-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
  • Benzoate ester
  • Aminobenzoic acid or derivatives
  • Benzylether
  • Substituted aniline
  • Benzoyl
  • Aniline
  • Primary aromatic amine
  • Vinylogous amide
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Role

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.47 g/LALOGPS
logP2.58ALOGPS
logP3.04ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)19.4ChemAxon
pKa (Strongest Basic)2.21ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area52.32 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity56.53 m³·mol⁻¹ChemAxon
Polarizability21.51 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014i-4900000000-25d54d38a0f3ee44d350JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014l-4900000000-f08f03c20e688b33beceJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014i-4900000000-25d54d38a0f3ee44d350JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014l-4900000000-f08f03c20e688b33beceJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-5900000000-32870126daeef08ab0ecJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-054o-5900000000-34748e04c1faf29b4d6dJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9500000000-532bb7f7832a99d9c2bbJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9100000000-6f6790fc052bccc560a0JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-2900000000-6f8239c636c78cf31d9fJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-7900000000-55c0ee79cb29d1d3827aJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9200000000-02b6824ab66132d172f8JSpectraViewer | 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 IDFDB013696
KNApSAcK IDNot Available
Chemspider ID22923
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound24515
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH 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.. .