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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:57:20 UTC
Update Date2019-07-23 06:24:34 UTC
HMDB IDHMDB0037694
Secondary Accession Numbers
  • HMDB37694
Metabolite Identification
Common Namecis-3-Hexenyl 2-aminobenzoate
Descriptioncis-3-Hexenyl 2-aminobenzoate is a flavouring ingredient for baked goods and candies.
Structure
Data?1563863074
Synonyms
ValueSource
(3Z)-3-Hexenyl 2-aminobenzoateHMDB
(Z)-3-Hexenyl anthranilateHMDB
(Z)-Hex-3-enyl anthranilateHMDB
1-(2-Aminobenzoate)(3Z)-3-hexen-1-olHMDB
2-Aminobenzoate(3Z)-3-hexen-1-olHMDB
2-Aminobenzoate(Z)-3-hexen-1-olHMDB
2-Aminobenzoate(Z)-3-hexen-olHMDB
3-Hexen-1-yl 2-aminobenzoateHMDB
cis-3-Hexenyl anthranilateHMDB
cis-Hex-3-enyl anthranilateHMDB
FEMA 3925HMDB
Chemical FormulaC13H17NO2
Average Molecular Weight219.2796
Monoisotopic Molecular Weight219.125928793
IUPAC Name(3Z)-hex-3-en-1-yl 2-aminobenzoate
Traditional Name(3Z)-hex-3-en-1-yl 2-aminobenzoate
CAS Registry Number65405-76-7
SMILES
CC\C=C/CCOC(=O)C1=CC=CC=C1N
InChI Identifier
InChI=1S/C13H17NO2/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h3-6,8-9H,2,7,10,14H2,1H3/b4-3-
InChI KeyVZWCCPAVZNSCEO-ARJAWSKDSA-N
Chemical Taxonomy
DescriptionThis compound 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
  • Benzoate ester
  • Aminobenzoic acid or derivatives
  • Benzylether
  • Substituted aniline
  • Benzoyl
  • Aniline
  • Primary aromatic amine
  • Vinylogous amide
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Role

Industrial application:

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.2 g/LALOGPS
logP3.34ALOGPS
logP3.65ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)19.4ChemAxon
pKa (Strongest Basic)2.18ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area52.32 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity66.98 m³·mol⁻¹ChemAxon
Polarizability24.86 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-6900000000-1423ce6d0eebb34d4330JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-3390000000-320579a662eeee5ad1e1JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0089-9320000000-34d95b386c17cfe737f2JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fxx-9100000000-f1f81d90f141df95fd86JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-4390000000-4d57917174842eb19bbeJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00ko-9720000000-ebe12cb49fbef011395eJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9200000000-886514a7cbd98d904705JSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB016822
KNApSAcK IDNot Available
Chemspider ID4522640
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5372353
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .