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Record Information
Version1.0
Creation Date2016-05-19 01:35:48 UTC
Update Date2016-11-09 01:09:17 UTC
Accession NumberCHEM004142
Identification
Common NameCyclohexanamine
ClassSmall Molecule
DescriptionA primary aliphatic amine consisting of cyclohexane carrying an amino substituent.
Contaminant Sources
  • Clean Air Act Chemicals
  • EAFUS Chemicals
  • FooDB Chemicals
  • HMDB Contaminants - Feces
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
CyclohexanamineChEBI
1-amino-CYCLOHEXANEHMDB
1-AminocyclohexaneHMDB
1-CyclohexylamineHMDB
AminocyclohexaneHMDB
AminocylcohexaneHMDB
AminohexahydrobenzeneHMDB
CHAHMDB
Cyclohexanamine, 9ciHMDB
Cyclohexyl amineHMDB
Cyclohexylamine.HCLHMDB
HAIHMDB
hexahydro-AnilineHMDB
hexahydro-BenzenamineHMDB
HexahydroanilineHMDB
HexahydrobenzenamineHMDB
CyclohexylaminesMeSH, HMDB
Chemical FormulaC6H13N
Average Molecular Mass99.174 g/mol
Monoisotopic Mass99.105 g/mol
CAS Registry Number108-91-8
IUPAC Namecyclohexanamine
Traditional Namecyclohexylamine
SMILESNC1CCCCC1
InChI IdentifierInChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2
InChI KeyPAFZNILMFXTMIY-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as cyclohexylamines. These are organic compounds containing a cyclohexylamine moiety, which consist of a cyclohexane ring attached to an amine group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassCyclohexylamines
Direct ParentCyclohexylamines
Alternative Parents
Substituents
  • Cyclohexylamine
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Primary aliphatic amine
  • Amine
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
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 Solubility7.82 g/LALOGPS
logP1.3ALOGPS
logP1.17ChemAxon
logS-1.1ALOGPS
pKa (Strongest Basic)10.45ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.02 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity30.93 m³·mol⁻¹ChemAxon
Polarizability12.44 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSsplash10-0a7i-9000000000-2251611ad13a6a9864a9View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0a4i-9000000000-9f0030286662e0b15eb9View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0a4i-9000000000-4111cb4650bbc40fe3f4View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOFsplash10-0udi-0940000000-63acc27993274132e19fView in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0a4i-9000000000-9f0030286662e0b15eb9View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0a4i-9000000000-4111cb4650bbc40fe3f4View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOFsplash10-0udi-0940000000-63acc27993274132e19fView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSNot Available
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0udi-1900000000-07bc7f7b29f19ae75ff1View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-001i-9100000000-c6ee7d94daa20970cbe2View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0a4i-9000000000-279ecb6c063cc263eddcView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0a4i-9000000000-0ee49feae71797bbfabfView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0a4u-9000000000-9e995786680410021ca7View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-001i-9200000000-784fd5e818b551146b97View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 0V, Positivesplash10-0udi-2900000000-83bc50475e32e1dc37f4View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-0a4i-9000000000-0d2e0e3482cb8de41093View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0udi-7900000000-1e27502918a80e955ad4View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-0zfu-9400000000-d80f5133631de0c361d5View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-053r-9100000000-79e9d24c3f37f85d7271View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-001i-9200000000-3b7fc0916b900264cf8bView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-0udi-4900000000-b7c1c4e789b158ab26e6View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 0V, Positivesplash10-0udi-0900000000-2fcad6de58a2ad4c68dfView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0ue9-9700000000-ac86d5f2a123dcdbbe60View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-e1f7dea6f0513580722dView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-0a4i-9000000000-850154bca79ef5f0eb1cView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-8a4775d4b9df25ee27eeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ue9-5900000000-a13e46624e186ef48e40View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ue9-9700000000-2f046d7c96551ced376fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-6a969aff90392ba70200View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-f3599eae069cb694be4eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-6f77653ebb216d6e5504View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001m-9000000000-4f9602f5225c66054873View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-9026c27716a040616792View in MoNA
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
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 IDHMDB0031404
FooDB IDFDB003478
Phenol Explorer IDNot Available
KNApSAcK IDC00044142
BiGG IDNot Available
BioCyc IDCPD-303
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkCyclohexylamine
Chemspider ID7677
ChEBI ID15773
PubChem Compound ID7965
Kegg Compound IDC00571
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=14726272
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=7766708
3. Hagi T, Kobayashi M, Nomura M: Metabolome analysis of milk fermented by gamma-aminobutyric acid-producing Lactococcus lactis. J Dairy Sci. 2016 Feb;99(2):994-1001. doi: 10.3168/jds.2015-9945. Epub 2015 Dec 10.
4. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.