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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:05:23 UTC
Update Date2019-07-23 06:22:27 UTC
HMDB IDHMDB0036906
Secondary Accession Numbers
  • HMDB36906
Metabolite Identification
Common NameButyl 2-aminobenzoate
DescriptionButyl 2-aminobenzoate is used in fruit food flavouring.
Structure
Data?1563862947
Synonyms
ValueSource
2-Aminobenzoic acid butyl esterChEBI
Anthranilic acid, butyl esterChEBI
Butyl O-aminobenzoateChEBI
N-Butyl anthranilateChEBI
N-Butyl O-aminobenzoateChEBI
2-Aminobenzoate butyl esterGenerator
Butyl 2-aminobenzoic acidGenerator
Anthranilate, butyl esterGenerator
Butyl O-aminobenzoic acidGenerator
N-Butyl anthranilic acidGenerator
N-Butyl O-aminobenzoic acidGenerator
2-Aminobenzoic acid, butyl esterHMDB
Anthranilic acid, butyl ester (6ci,7ci,8ci)HMDB
Benzoic acid, 2-amino-, butyl esterHMDB
Butyl anthranilateHMDB
FEMA 2181HMDB
Chemical FormulaC11H15NO2
Average Molecular Weight193.2423
Monoisotopic Molecular Weight193.110278729
IUPAC Namebutyl 2-aminobenzoate
Traditional Namebutyl 2-aminobenzoate
CAS Registry Number7756-96-9
SMILES
CCCCOC(=O)C1=CC=CC=C1N
InChI Identifier
InChI=1S/C11H15NO2/c1-2-3-8-14-11(13)9-6-4-5-7-10(9)12/h4-7H,2-3,8,12H2,1H3
InChI KeyHUIYGGQINIVDNW-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 Descriptors
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 Solubility0.49 g/LALOGPS
logP2.87ALOGPS
logP3.12ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)19.4ChemAxon
pKa (Strongest Basic)2.22ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area52.32 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity56.66 m³·mol⁻¹ChemAxon
Polarizability21.76 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)splash10-014l-6900000000-ceecfd3b19c6914b9e26JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014l-5900000000-4452e06b242602a8f0ebJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014l-6900000000-ceecfd3b19c6914b9e26JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014l-5900000000-4452e06b242602a8f0ebJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-4900000000-d407acf0f1fda854fd8aJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002f-2900000000-6b415a31d361753afcd2JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-9700000000-599d329ddc1fa477acceJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0q2c-9200000000-d96893fd8f73f2fcdd45JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-3900000000-6fc694bb0acee8fbea41JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-7900000000-59f571b84f508dae2e46JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9200000000-adb617347441688593faJSpectraViewer | 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 IDFDB015869
KNApSAcK IDNot Available
Chemspider ID21105863
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound24433
PDB IDNot Available
ChEBI ID86192
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.. .