You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:10 UTC
Update Date2019-07-23 06:10:49 UTC
HMDB IDHMDB0032323
Secondary Accession Numbers
  • HMDB32323
Metabolite Identification
Common NameHexylamine
DescriptionHexylamine, also known as mono-N-hexylamine or 1-aminohexane, belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group. A 6-carbon primary aliphatic amine. Hexylamine is a very strong basic compound (based on its pKa). Hexylamine is an ammoniacal, fishy, and musty tasting compound. Outside of the human body,.
Structure
Data?1563862249
Synonyms
ValueSource
1-AminohexaneChEBI
mono-N-HexylamineChEBI
N-HexylamineChEBI
1-HexanamineKegg
1-HexylamineHMDB
Hexan-1-amineHMDB
Hexyl amine-1HMDB
HexylamineChEBI
Hexylamine hydrobromideMeSH
Hexylamine hydrochlorideMeSH
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
Description belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentMonoalkylamines
Alternative Parents
Substituents
  • Organopnictogen compound
  • 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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9000000000-d48d2416082ec4f57127Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9000000000-d48d2416082ec4f57127Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9000000000-c9a0ff58e27050080da6Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0udi-3900000000-b8bc4ff133d8a7f0e5f9Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0udi-3900000000-b8bc4ff133d8a7f0e5f9Spectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-000i-9200000000-413e0235aa4228f5c3deSpectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-000i-9000000000-63e764e9a5c1ab9ac177Spectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-000i-9000000000-63e764e9a5c1ab9ac177Spectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-000i-9000000000-cdbd29d4cd2ada215e99Spectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-000i-9000000000-4cb18fbe727511fa5d07Spectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-0udi-0900000000-95da79565c39178a2021Spectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-0udi-1900000000-1769210055e914ca30dbSpectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-0udi-1900000000-90d44338cf7110eb557dSpectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-0udi-1900000000-038e465128c239c59402Spectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-0udi-1900000000-6ee2dc6f2c0d28edff7bSpectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-0udi-0900000000-4b6fa1ecdaa371a240e0Spectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-000i-9000000000-2d4580283696da8c8bf1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udr-8900000000-149725cb119c99bc608eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9200000000-66a9186b9ff2364f84c0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-fa32c8ab54c14a3e7da0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-6533e1825da9995cb31aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-2900000000-abdd763cb471b22b9990Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fsl-9000000000-17a3415bade30ed306a2Spectrum
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
FooDB 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
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .