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Showing Compound Ethyl N-methylanthranilate (FDB011905)

Record Information
Version1.0
Creation date2010-04-08 22:09:53 UTC
Update date2018-05-28 23:32:24 UTC
Primary IDFDB011905
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameEthyl N-methylanthranilate
DescriptionEthyl N-methylanthranilate belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Ethyl N-methylanthranilate is a sweet, mandarin, and petitgrain tasting compound. Based on a literature review very few articles have been published on Ethyl N-methylanthranilate.
CAS Number35472-56-1
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Ethyl N-methylanthranilic acidGenerator
Benzoic acid, 2-(methylamino)-, ethyl esterHMDB
Ethy N-methylanthranilateHMDB
Ethyl 2-(methylamino)benzoateHMDB
Ethyl 2-(methylamino)benzoic acidGenerator
Ethyl methyl anthranilatemanual
Ethyl N-methylanthranilatebiospider
Predicted Properties
PropertyValueSource
Water Solubility1.62 g/LALOGPS
logP2.15ALOGPS
logP2.46ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)19.59ChemAxon
pKa (Strongest Basic)2.14ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.33 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity53.03 m³·mol⁻¹ChemAxon
Polarizability19.69 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H13NO2
IUPAC nameethyl 2-(methylamino)benzoate
InChI IdentifierInChI=1S/C10H13NO2/c1-3-13-10(12)8-6-4-5-7-9(8)11-2/h4-7,11H,3H2,1-2H3
InChI KeyWBSWYVBUGLBCOV-UHFFFAOYSA-N
Isomeric SMILESCCOC(=O)C1=CC=CC=C1NC
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
  • 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

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 67.02%; H 7.31%; N 7.82%; O 17.85%DFC
Melting PointMp 39°DFC
Boiling PointBp45 172-175°DFC
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-MSEthyl N-methylanthranilate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001i-2900000000-c8adf6247d12526c9788Spectrum
Predicted GC-MSEthyl N-methylanthranilate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-adb59324c3a66cea87f02016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0900000000-6fd517e0a489fbbc24af2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kcr-9800000000-01b5d7dfcc0915d8cfa02016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-2ab5e576935ef7e90e662016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-057i-1900000000-db7e314b21e83a8bbce12016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a5c-7900000000-3bc9150084ef82c99a0f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-a6800a2ecbda24cf0ea72021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-1900000000-2e592af475bc958c9d1a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-9600000000-8f8fb96c2d72521b291f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-102de387f24e16d025342021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0900000000-be2cd8095904e9e5887e2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-4900000000-9d7c1dacdcf17f6848852021-09-23View Spectrum
NMRNot Available
ChemSpider ID23350909
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID101365
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33763
CRC / DFC (Dictionary of Food Compounds) IDFCT07-M:HBR54-D
EAFUS ID1252
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1022841
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
soft
  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.
mandarin
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
petitgrain
  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