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Showing Compound Methyl N,N-dimethylanthranilate (FDB009827)

Record Information
Version1.0
Creation date2010-04-08 22:08:49 UTC
Update date2025-11-18 23:17:43 UTC
Primary IDFDB009827
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMethyl N,N-dimethylanthranilate
DescriptionMethyl n,n-dimethylanthranilate is a member of the class of compounds known as benzoic acid esters. Benzoic acid esters are ester derivatives of benzoic acid. Methyl n,n-dimethylanthranilate is slightly soluble (in water) and a moderately basic compound (based on its pKa). Methyl n,n-dimethylanthranilate is a fruity, leaf, and orange tasting compound found in fig, which makes methyl n,n-dimethylanthranilate a potential biomarker for the consumption of this food product.
CAS Number10072-05-6
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Methyl 2-(dimethylamino)benzoic acidGenerator
Methyl N,N-dimethylanthranilic acidGenerator
Anthranilic acid, n,n-dimethyl-, methyl esterbiospider
Benzoic acid, 2-(dimethylamino)-, methyl esterbiospider
Methyl 2-(dimethylamino)benzoatebiospider
Predicted Properties
PropertyValueSource
Water Solubility8.88 g/LALOGPS
logP2.01ALOGPS
logP2.08ChemAxon
logS-1.3ALOGPS
pKa (Strongest Basic)1.54ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.54 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity52.51 m³·mol⁻¹ChemAxon
Polarizability19.28 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H13NO2
IUPAC namemethyl 2-(dimethylamino)benzoate
InChI IdentifierInChI=1S/C10H13NO2/c1-11(2)9-7-5-4-6-8(9)10(12)13-3/h4-7H,1-3H3
InChI KeyZCNSBHAIPOWHJE-UHFFFAOYSA-N
Isomeric SMILESCOC(=O)C1=CC=CC=C1N(C)C
Average Molecular Weight179.2157
Monoisotopic Molecular Weight179.094628665
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
  • Tertiary aliphatic/aromatic amine
  • Dialkylarylamine
  • Aniline or substituted anilines
  • Vinylogous amide
  • Methyl ester
  • Tertiary amine
  • Amino acid or derivatives
  • Carboxylic acid ester
  • 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
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
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-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-2d5eb16dd91b480e1c772016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0900000000-7980e86084c05a5c56792016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9600000000-aae3d95b276007b243612016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-845fdc25bc03040b9acf2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0900000000-39b8f6e4ceedef83e4772016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-003s-1900000000-6de06e93c6767b086f442016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-1948f0cfda7ae612b31e2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0900000000-462d1cca24c7830886ac2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ir3-9500000000-2d3644d67662de1e33d62021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-e9e4d0ba83478e578c422021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0900000000-f3ccd7ac9360450a04812021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-4900000000-f6bf9bb49aeb130918002021-10-21View Spectrum
NMRNot Available
ChemSpider ID74307
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID82336
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID2312
Dr. Duke IDMETHYL-N,N-DIMETHYLANTHRANILATE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1582771
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.
orange
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
leaf
  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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).