Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:57:23 UTC
Update Date2022-03-07 02:55:27 UTC
HMDB IDHMDB0037695
Secondary Accession Numbers
  • HMDB37695
Metabolite Identification
Common NameCyclohexyl 2-aminobenzoate
DescriptionCyclohexyl 2-aminobenzoate belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Cyclohexyl 2-aminobenzoate is a mild, blossom, and neroli tasting compound. Based on a literature review very few articles have been published on Cyclohexyl 2-aminobenzoate.
Structure
Data?1563863074
Synonyms
ValueSource
Cyclohexyl 2-aminobenzoic acidGenerator
Anthranilic acid, cyclohexyl esterHMDB
Benzoic acid, 2-amino-, cyclohexyl esterHMDB
Cyclohexyl anthranilateHMDB
FEMA 2350HMDB
Cyclohexyl anthranilic acidGenerator
Chemical FormulaC13H17NO2
Average Molecular Weight219.2796
Monoisotopic Molecular Weight219.125928793
IUPAC Namecyclohexyl 2-aminobenzoate
Traditional Namecyclohexyl 2-aminobenzoate
CAS Registry Number7779-16-0
SMILES
NC1=CC=CC=C1C(=O)OC1CCCCC1
InChI Identifier
InChI=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
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
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+149.4631661259
DarkChem[M-H]-148.0531661259
DeepCCS[M+H]+152.6330932474
DeepCCS[M-H]-150.27230932474
DeepCCS[M-2H]-184.65930932474
DeepCCS[M+Na]+159.34830932474
AllCCS[M+H]+152.532859911
AllCCS[M+H-H2O]+148.632859911
AllCCS[M+NH4]+156.132859911
AllCCS[M+Na]+157.232859911
AllCCS[M-H]-153.732859911
AllCCS[M+Na-2H]-154.032859911
AllCCS[M+HCOO]-154.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Cyclohexyl 2-aminobenzoateNC1=CC=CC=C1C(=O)OC1CCCCC12669.6Standard polar33892256
Cyclohexyl 2-aminobenzoateNC1=CC=CC=C1C(=O)OC1CCCCC11827.3Standard non polar33892256
Cyclohexyl 2-aminobenzoateNC1=CC=CC=C1C(=O)OC1CCCCC11873.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Cyclohexyl 2-aminobenzoate,1TMS,isomer #1C[Si](C)(C)NC1=CC=CC=C1C(=O)OC1CCCCC12015.2Semi standard non polar33892256
Cyclohexyl 2-aminobenzoate,1TMS,isomer #1C[Si](C)(C)NC1=CC=CC=C1C(=O)OC1CCCCC11908.0Standard non polar33892256
Cyclohexyl 2-aminobenzoate,2TMS,isomer #1C[Si](C)(C)N(C1=CC=CC=C1C(=O)OC1CCCCC1)[Si](C)(C)C2029.7Semi standard non polar33892256
Cyclohexyl 2-aminobenzoate,2TMS,isomer #1C[Si](C)(C)N(C1=CC=CC=C1C(=O)OC1CCCCC1)[Si](C)(C)C1969.0Standard non polar33892256
Cyclohexyl 2-aminobenzoate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=CC=C1C(=O)OC1CCCCC12227.8Semi standard non polar33892256
Cyclohexyl 2-aminobenzoate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=CC=C1C(=O)OC1CCCCC12064.3Standard non polar33892256
Cyclohexyl 2-aminobenzoate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=CC=C1C(=O)OC1CCCCC1)[Si](C)(C)C(C)(C)C2447.5Semi standard non polar33892256
Cyclohexyl 2-aminobenzoate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=CC=C1C(=O)OC1CCCCC1)[Si](C)(C)C(C)(C)C2323.2Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Cyclohexyl 2-aminobenzoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-00gl-9300000000-85e6647339bf46445f8a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cyclohexyl 2-aminobenzoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexyl 2-aminobenzoate 10V, Positive-QTOFsplash10-00di-3390000000-df9922d5271fcee3577c2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexyl 2-aminobenzoate 20V, Positive-QTOFsplash10-0089-9530000000-1718b370cb2fe982e5632016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexyl 2-aminobenzoate 40V, Positive-QTOFsplash10-0fdo-9100000000-ff57ffcfb478c8e17cb52016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexyl 2-aminobenzoate 10V, Negative-QTOFsplash10-014i-4090000000-19685c12d5d4d584880f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexyl 2-aminobenzoate 20V, Negative-QTOFsplash10-00kf-9250000000-6ad6dbe4b553161350fa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexyl 2-aminobenzoate 40V, Negative-QTOFsplash10-0006-9100000000-8e1741fc79cee719a2842016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexyl 2-aminobenzoate 10V, Negative-QTOFsplash10-014i-1090000000-a8b4291545fd58cd5f882021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexyl 2-aminobenzoate 20V, Negative-QTOFsplash10-00kf-9140000000-7be67d62174fcf26fe5a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexyl 2-aminobenzoate 40V, Negative-QTOFsplash10-0006-9100000000-94e0130aafa0a364cef62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexyl 2-aminobenzoate 10V, Positive-QTOFsplash10-00di-0910000000-04193c221aa9a6d1e9c52021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexyl 2-aminobenzoate 20V, Positive-QTOFsplash10-00di-1900000000-6b76f87f1f8c26250d242021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexyl 2-aminobenzoate 40V, Positive-QTOFsplash10-0536-9100000000-32071c3c76c3a9cb502c2021-09-24Wishart LabView Spectrum
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
FooDB IDFDB016823
KNApSAcK IDNot Available
Chemspider ID22918
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound24510
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents 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.. .