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Showing Compound Isobutyl anthranilate (FDB013696)

Record Information
Version1.0
Creation date2010-04-08 22:10:51 UTC
Update date2018-05-29 01:06:59 UTC
Primary IDFDB013696
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameIsobutyl anthranilate
Description2-Methylpropyl 2-aminobenzoate belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. 2-Methylpropyl 2-aminobenzoate is a sweet, berry, and floral tasting compound. Based on a literature review very few articles have been published on 2-Methylpropyl 2-aminobenzoate.
CAS Number7779-77-3
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
2-Methylpropyl 2-aminobenzoic acidGenerator
Anthranilic acid, isobutyl esterHMDB
Benzoic acid, 2-amino-, 2-methylpropyl esterHMDB
FEMA 2182HMDB
Isobutyl 2-aminobenzoateHMDB
Isobutyl anthranilateHMDB
Isobutyl O-aminobenzoateHMDB
Isobutyl anthranilic acidGenerator
2-Methylpropyl 2-aminobenzoatedb_source
Isobutyl o-aminobenzoatebiospider
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC11H15NO2
IUPAC name2-methylpropyl 2-aminobenzoate
InChI IdentifierInChI=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
Isomeric SMILESCC(C)COC(=O)C1=CC=CC=C1N
Average Molecular Weight193.2423
Monoisotopic Molecular Weight193.110278729
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

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 68.37%; H 7.82%; N 7.25%; O 16.56%DFC
Melting PointNot Available
Boiling PointBp13.5 169-170°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd 1.06DFC
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSIsobutyl anthranilate, non-derivatized, GC-MS Spectrumsplash10-014i-4900000000-25d54d38a0f3ee44d350Spectrum
GC-MSIsobutyl anthranilate, non-derivatized, GC-MS Spectrumsplash10-014l-4900000000-f08f03c20e688b33beceSpectrum
GC-MSIsobutyl anthranilate, non-derivatized, GC-MS Spectrumsplash10-014i-4900000000-25d54d38a0f3ee44d350Spectrum
GC-MSIsobutyl anthranilate, non-derivatized, GC-MS Spectrumsplash10-014l-4900000000-f08f03c20e688b33beceSpectrum
Predicted GC-MSIsobutyl anthranilate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-5900000000-32870126daeef08ab0ecSpectrum
Predicted GC-MSIsobutyl anthranilate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-054o-5900000000-34748e04c1faf29b4d6dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9500000000-532bb7f7832a99d9c2bbSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9100000000-6f6790fc052bccc560a0Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-2900000000-6f8239c636c78cf31d9fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-7900000000-55c0ee79cb29d1d3827aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9200000000-02b6824ab66132d172f8Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-0c5af538f5d8f5344b05Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-3900000000-4bf1d2732694b35d0521Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9200000000-bb1df16aab79a921996bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-4900000000-49b0c1f1d170ce9b55f1Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-8900000000-cd9e472b14a8645ee5cfSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-61e74956471a6c2dc910Spectrum
NMRNot Available
ChemSpider ID22923
ChEMBL IDCHEMBL2263136
KEGG Compound IDNot Available
Pubchem Compound ID24515
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB35072
CRC / DFC (Dictionary of Food Compounds) IDBLS86-X:JFY98-A
EAFUS ID1859
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1008001
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
grape
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
floral
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
berry
  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