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Showing Compound Isobutyl N-methylanthranilate (FDB016825)

Record Information
Version1.0
Creation date2010-04-08 22:12:40 UTC
Update date2015-07-20 23:33:02 UTC
Primary IDFDB016825
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameIsobutyl N-methylanthranilate
DescriptionIsobutyl N-methylanthranilate belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Isobutyl N-methylanthranilate is a fruity and grapefruit tasting compound. Based on a literature review very few articles have been published on Isobutyl N-methylanthranilate.
CAS Number65505-24-0
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Isobutyl N-methylanthranilic acidGenerator
2-Methylpropyl 2-(methylamino)benzoateHMDB
2-Methylpropyl 2-N-methylaminobenzoateHMDB
Benzoic acid, 2-(methylamino)-, 2-methylpropyl esterHMDB
iso-Butyl N-methyl anthranilateHMDB
Isobutyl 2-(methylamino)benzoateHMDB
Isobutyl 2-N-methylaminobenzoateHMDB
2-Methylpropyl 2-(methylamino)benzoic acidGenerator
Iso-butyl n-methyl anthranilatebiospider
Isobutyl N-methylanthranilatedb_source
Predicted Properties
PropertyValueSource
Water Solubility0.38 g/LALOGPS
logP2.64ALOGPS
logP3.34ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)19.58ChemAxon
pKa (Strongest Basic)2.14ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.33 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity62.02 m³·mol⁻¹ChemAxon
Polarizability23.67 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC12H17NO2
IUPAC name2-methylpropyl 2-(methylamino)benzoate
InChI IdentifierInChI=1S/C12H17NO2/c1-9(2)8-15-12(14)10-6-4-5-7-11(10)13-3/h4-7,9,13H,8H2,1-3H3
InChI KeyWKYZGTHZBSYUFI-UHFFFAOYSA-N
Isomeric SMILESCNC1=CC=CC=C1C(=O)OCC(C)C
Average Molecular Weight207.2689
Monoisotopic Molecular Weight207.125928793
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
  • Phenylalkylamine
  • Secondary aliphatic/aromatic amine
  • Vinylogous amide
  • Amino acid or derivatives
  • Carboxylic acid ester
  • Secondary amine
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Organic oxygen compound
  • Hydrocarbon derivative
  • 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
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 69.54%; H 8.27%; N 6.76%; O 15.44%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSIsobutyl N-methylanthranilate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0536-9700000000-2bc008f97ecd97776f29Spectrum
Predicted GC-MSIsobutyl N-methylanthranilate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9880000000-9d26c8a75fb5a15abdd82016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9510000000-85a11285bf45bf8b563e2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9300000000-130ea7ddc29df9c7a8d62016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-1590000000-fed18a870e27b574a4c22016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-2920000000-23cbca8d6be2b14ad68c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-6900000000-f99dbf87e1c4e31d08322016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0920000000-e3eaeff6d4e17bbc34fc2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-1900000000-48a9ae6b4237e00da0502021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aou-9400000000-04613b3fa87f8d557ed42021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0690000000-cc8220d9608051205b5c2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0910000000-f2e756c1870bed121aa12021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pb9-4910000000-f407f7d51ac0d42b989d2021-09-25View Spectrum
NMRNot Available
ChemSpider ID455495
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID522171
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37697
CRC / DFC (Dictionary of Food Compounds) IDBLS86-X:KTL38-A
EAFUS ID1875
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1045201
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
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
grapefruit
  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