(Z)-3-HEXENYL ANTHRANILATE (CHEM005975)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:08:40 UTC
Update Date2016-11-09 01:09:39 UTC
Accession NumberCHEM005975
Identification
Common Name(Z)-3-HEXENYL ANTHRANILATE
ClassSmall Molecule
Descriptioncis-3-Hexenyl 2-aminobenzoate is a flavouring ingredient for baked goods and candies.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
cis-3-Hexenyl 2-aminobenzoic acidGenerator
(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
(3Z)-Hex-3-en-1-yl 2-aminobenzoic acidGenerator
cis-3-Hexenyl anthranilic acidGenerator
Chemical FormulaC13H17NO2
Average Molecular Mass219.280 g/mol
Monoisotopic Mass219.126 g/mol
CAS Registry Number65405-76-7
IUPAC Name(3Z)-hex-3-en-1-yl 2-aminobenzoate
Traditional Name(3Z)-hex-3-en-1-yl 2-aminobenzoate
SMILESCC\C=C/CCOC(=O)C1=CC=CC=C1N
InChI IdentifierInChI=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
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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot 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 RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-6900000000-1423ce6d0eebb34d4330Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-3390000000-320579a662eeee5ad1e1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0089-9320000000-34d95b386c17cfe737f2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fxx-9100000000-f1f81d90f141df95fd86Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-4390000000-4d57917174842eb19bbeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00ko-9720000000-ebe12cb49fbef011395eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9200000000-886514a7cbd98d904705Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00kf-9160000000-7b4694c5ec7f5f3b3f3bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9100000000-6705a7f26036002f8de0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-b456c72816be7a15b0f7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0930000000-d2227ea468f128989516Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-2900000000-dffbdd26a7eacdc1477bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0596-9300000000-34bd8e9499fa9ef07026Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0037694
FooDB IDFDB016822
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID4522640
ChEBI IDNot Available
PubChem Compound ID5372353
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.