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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:10 UTC
Update Date2019-01-11 19:44:28 UTC
HMDB IDHMDB0032323
Secondary Accession Numbers
  • HMDB32323
Metabolite Identification
Common NameHexylamine
DescriptionHexylamine is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]")
Structure
Data?1547235868
Synonyms
ValueSource
1-AminohexaneChEBI
mono-N-HexylamineChEBI
N-HexylamineChEBI
1-HexanamineHMDB
1-HexylamineHMDB
Hexan-1-amineHMDB
Hexyl amine-1HMDB
Chemical FormulaC6H15N
Average Molecular Weight101.19
Monoisotopic Molecular Weight101.120449485
IUPAC Namehexan-1-amine
Traditional Namehexylamine
CAS Registry Number111-26-2
SMILES
CCCCCCN
InChI Identifier
InChI=1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3
InChI KeyBMVXCPBXGZKUPN-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group.
KingdomOrganic compounds
Super ClassOrganonitrogen compounds
ClassAmines
Sub ClassPrimary amines
Direct ParentMonoalkylamines
Alternative Parents
Substituents
  • Hydrocarbon derivative
  • Primary aliphatic amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Source:

Biological location:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-22.9 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility12 mg/mL at 25 °CNot Available
LogP2.06Not Available
Predicted Properties
PropertyValueSource
Water Solubility4.96 g/LALOGPS
logP1.98ALOGPS
logP1.59ChemAxon
logS-1.3ALOGPS
pKa (Strongest Basic)10.21ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.02 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity32.99 m³·mol⁻¹ChemAxon
Polarizability13.73 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9000000000-d48d2416082ec4f57127JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9000000000-d48d2416082ec4f57127JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9000000000-c9a0ff58e27050080da6JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0udi-3900000000-b8bc4ff133d8a7f0e5f9JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0udi-3900000000-b8bc4ff133d8a7f0e5f9JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-000i-9200000000-413e0235aa4228f5c3deJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-000i-9000000000-63e764e9a5c1ab9ac177JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-000i-9000000000-63e764e9a5c1ab9ac177JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-000i-9000000000-cdbd29d4cd2ada215e99JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-000i-9000000000-4cb18fbe727511fa5d07JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-0udi-0900000000-95da79565c39178a2021JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-0udi-1900000000-1769210055e914ca30dbJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-0udi-1900000000-90d44338cf7110eb557dJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-0udi-1900000000-038e465128c239c59402JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-0udi-1900000000-6ee2dc6f2c0d28edff7bJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-0udi-0900000000-4b6fa1ecdaa371a240e0JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-000i-9000000000-2d4580283696da8c8bf1JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udr-8900000000-149725cb119c99bc608eJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9200000000-66a9186b9ff2364f84c0JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-fa32c8ab54c14a3e7da0JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-6533e1825da9995cb31aJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-2900000000-abdd763cb471b22b9990JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fsl-9000000000-17a3415bade30ed306a2JSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB009573
KNApSAcK IDC00001413
Chemspider ID7811
KEGG Compound IDC08306
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkHexylamine
METLIN IDNot Available
PubChem Compound8102
PDB IDNot Available
ChEBI ID5712
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .