Record Information
Version1.0
Creation date2010-04-08 22:08:48 UTC
Update date2018-05-28 23:25:41 UTC
Primary IDFDB009808
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMethyl N-acetylanthranilate
DescriptionIt is used as a food additive .
CAS Number2719-08-6
Structure
Thumb
Synonyms
SynonymSource
Methyl N-acetylanthranilic acidGenerator
2-(Acetylamino)-benzoic acidHMDB
2-Acetylaminobenzoic acid, methyl esterHMDB
Anthranilic acid, N-acetyl-, methyl esterHMDB
Anthranilic acid, N-acetyl-, methyl ester (8ci)HMDB
Benzoic acid, 2-(acetylamino)-, methyl esterHMDB
Methyl 2-(acetylamino)benzoateHMDB
Methyl N-acetoanthranilateHMDB
N-Acetyl methyl anthranilateHMDB
N-AcetylanthranilateHMDB
N-Acetylanthranilic acidHMDB
N-[2-(Methoxycarbonyl)phenyl]ethanimidateGenerator
2-(acetylamino)-Benzoic acidHMDB
Anthranilic acid, N-acetyl-, methyl ester (8CI)biospider
Predicted Properties
PropertyValueSource
Water Solubility0.99 g/LALOGPS
logP1.46ALOGPS
logP1.86ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)12.55ChemAxon
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.4 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity52.95 m³·mol⁻¹ChemAxon
Polarizability19.74 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC10H11NO3
IUPAC namemethyl 2-acetamidobenzoate
InChI IdentifierInChI=1S/C10H11NO3/c1-7(12)11-9-6-4-3-5-8(9)10(13)14-2/h3-6H,1-2H3,(H,11,12)
InChI KeyUYQKZKVNYKOXHG-UHFFFAOYSA-N
Isomeric SMILESCOC(=O)C1=CC=CC=C1NC(C)=O
Average Molecular Weight193.1992
Monoisotopic Molecular Weight193.073893223
Classification
Description belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentAcylaminobenzoic acid and derivatives
Alternative Parents
Substituents
  • Acylaminobenzoic acid or derivatives
  • Acetanilide
  • Benzoate ester
  • N-acetylarylamine
  • Anilide
  • Benzoyl
  • N-arylamide
  • Acetamide
  • Vinylogous amide
  • Methyl ester
  • Carboxamide group
  • Carboxylic acid ester
  • Secondary carboxylic acid amide
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Organic oxygen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
OntologyShould have ontology for this compound
Physico-Chemical Properties - Experimental
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 logP1.65POMONA (1987)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0h4o-3900000000-09aca43ca7b5c7498a3dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f6x-0900000000-eaba09e4747037493071View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0900000000-40469fdcb699f98f8852View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0v4l-5900000000-db1d6b704d93ee53a7daView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-5cf8c42a1b494186c472View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f6x-1900000000-2015760075b0b9e10b4dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-5900000000-94832726fcf935953d5eView in MoNA
ChemSpider ID16658
ChEMBL IDNot Available
KEGG Compound IDC06332
Pubchem Compound ID17623
Pubchem Substance IDNot Available
ChEBI ID16803
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32388
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID2234
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1015551
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
very mild
  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.
powdery
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
strawberry
  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