Record Information
Version1.0
Creation date2010-04-08 22:12:40 UTC
Update date2015-07-20 23:33:00 UTC
Primary IDFDB016823
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCyclohexyl anthranilate
DescriptionFlavouring ingredient
CAS Number7779-16-0
Structure
Thumb
Synonyms
SynonymSource
Cyclohexyl 2-aminobenzoic acidGenerator
Anthranilic acid, cyclohexyl esterHMDB
Benzoic acid, 2-amino-, cyclohexyl esterHMDB
Cyclohexyl anthranilateHMDB
FEMA 2350HMDB
Cyclohexyl 2-aminobenzoatedb_source
Predicted Properties
PropertyValueSource
Water Solubility0.1 g/LALOGPS
logP2.95ALOGPS
logP3.6ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)19.39ChemAxon
pKa (Strongest Basic)2.21ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area52.32 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity63.8 m³·mol⁻¹ChemAxon
Polarizability24.54 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC13H17NO2
IUPAC namecyclohexyl 2-aminobenzoate
InChI IdentifierInChI=1S/C13H17NO2/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7,14H2
InChI KeyKFEZETDKFSMLMG-UHFFFAOYSA-N
Isomeric SMILESNC1=CC=CC=C1C(=O)OC1CCCCC1
Average Molecular Weight219.2796
Monoisotopic Molecular Weight219.125928793
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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 71.21%; H 7.81%; N 6.39%; O 14.59%DFC
Melting PointNot Available
Boiling PointBp 318°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd15.5 1.02DFC
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00gl-9300000000-85e6647339bf46445f8aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-3390000000-df9922d5271fcee3577cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0089-9530000000-1718b370cb2fe982e563View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fdo-9100000000-ff57ffcfb478c8e17cb5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-4090000000-19685c12d5d4d584880fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kf-9250000000-6ad6dbe4b553161350faView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-8e1741fc79cee719a284View in MoNA
ChemSpider ID22918
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID24510
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37695
CRC / DFC (Dictionary of Food Compounds) IDBLS86-X:KTL25-U
EAFUS ID797
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1017361
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
mild
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
neroli
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
orange
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
blossom
  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