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Showing Compound Allyl anthranilate (FDB016821)

Record Information
Version1.0
Creation date2010-04-08 22:12:40 UTC
Update date2015-07-20 23:32:57 UTC
Primary IDFDB016821
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameAllyl anthranilate
Description2-Propenyl 2-aminobenzoate belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. 2-Propenyl 2-aminobenzoate is a floral, grape, and green tasting compound. Based on a literature review very few articles have been published on 2-Propenyl 2-aminobenzoate.
CAS Number7493-63-2
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
2-Propenyl 2-aminobenzoic acidGenerator
2-Propen-1-yl 2-aminobenzoateHMDB
2-Propen-1-yl anthranilateHMDB
Allyl 2-aminobenzoateHMDB
Allyl anthranilateHMDB
Allyl O-aminobenzoateHMDB
Anthranilic acid, allyl esterHMDB
Anthranilic acid, allyl ester (8ci)HMDB
Benzoic acid, 2-amino-, 2-propenyl esterHMDB
Vinyl carbinyl anthranilateHMDB
Prop-2-en-1-yl 2-aminobenzoic acidGenerator
Allyl anthranilic acidGenerator
2-Propenyl 2-aminobenzoatedb_source
Allyl o-aminobenzoatebiospider
FEMA 2020db_source
Predicted Properties
PropertyValueSource
Water Solubility4.05 g/LALOGPS
logP1.76ALOGPS
logP2.53ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)19.39ChemAxon
pKa (Strongest Basic)2.16ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area52.32 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity51.95 m³·mol⁻¹ChemAxon
Polarizability18.7 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H11NO2
IUPAC nameprop-2-en-1-yl 2-aminobenzoate
InChI IdentifierInChI=1S/C10H11NO2/c1-2-7-13-10(12)8-5-3-4-6-9(8)11/h2-6H,1,7,11H2
InChI KeyUCANFCXAKYMFGA-UHFFFAOYSA-N
Isomeric SMILESNC1=CC=CC=C1C(=O)OCC=C
Average Molecular Weight177.1998
Monoisotopic Molecular Weight177.078978601
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

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 67.78%; H 6.26%; N 7.90%; O 18.06%DFC
Melting PointNot Available
Boiling PointBp2 105°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
GC-MSAllyl anthranilate, non-derivatized, GC-MS Spectrumsplash10-0103-3900000000-12a46495a65d9dee99e0Spectrum
GC-MSAllyl anthranilate, non-derivatized, GC-MS Spectrumsplash10-01dl-7900000000-b1419121142cd4687b33Spectrum
GC-MSAllyl anthranilate, non-derivatized, GC-MS Spectrumsplash10-0103-3900000000-12a46495a65d9dee99e0Spectrum
GC-MSAllyl anthranilate, non-derivatized, GC-MS Spectrumsplash10-01dl-7900000000-b1419121142cd4687b33Spectrum
Predicted GC-MSAllyl anthranilate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0096-9400000000-75ed8033f672d4836b7bSpectrum
Predicted GC-MSAllyl anthranilate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSAllyl anthranilate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01tc-3900000000-293d19497d1ce9de67a62016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9400000000-1f6caf2e4cf352ac7e222016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9300000000-0a86d2a7c694d759049c2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-3900000000-8b065f796a9a1be1ad0f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000f-8900000000-af5f5d929c8b4ce3db272016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9200000000-0cc8276ac3562d5184db2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-44c1c438f145d51074dd2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-1900000000-95280826d65ad3d1bf692021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9300000000-ec952da2bcda5a766b4d2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-054x-7900000000-d6e9ef0e5ce849a25ca12021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9000000000-eef4c1f804c025cbb9782021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-eef4c1f804c025cbb9782021-09-23View Spectrum
NMRNot Available
ChemSpider ID22541
ChEMBL IDCHEMBL1606698
KEGG Compound IDNot Available
Pubchem Compound ID24116
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37693
CRC / DFC (Dictionary of Food Compounds) IDBLS86-X:KTL18-U
EAFUS ID94
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1002291
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
green
  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.
floral
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
grape
  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 ReferenceNot Available