HEXYLAMINE (CED0007585)

Record Information
Version1.0
Creation Date2016-05-19 02:08:54 UTC
Update Date2026-08-23 07:36:51 UTC
Accession NumberCHEM005995
Identification
Common NameHEXYLAMINE
ClassSmall Molecule
Description
Hexylamine is an organic nitrogen compound with the chemical formula C6H15N and an average molecular weight of 101.19 g/mol. HEXYLAMINE belongs to the amines, a subclass of organonitrogen compounds within the organic compounds. Industrially, the compound serves as a nutrient and a flavouring agent. This substance is found in or released from 34 recorded sources. Within electrical and electronic equipment, it is associated with amplifiers, antennas, coils, adjustable resistors, and conductors or conductive bodies characterised by the conductive materials, among 16 other items. In the context of food, food processing, and cookware, it is found in food contact materials, food preservation, the processing of meats, the preparation of wort, and fermentation processes for beer. It is also present in household cleaning and consumer products, including soap detergents, bleaching agents, tobacco smoke filters, and perfumes within detergents and soaps. Additionally, hexylamine is identified in building and construction materials such as roofs, floors, tents or canopies, as well as in household items like credit card holders. Recorded routes of exposure to the compound include touch, oral, and inhalation.
Contaminant TypeNot Available
Chemical Structure
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 Mass101.190 g/mol
Monoisotopic Mass101.120 g/mol
CAS Registry Number111-26-2
IUPAC Namehexan-1-amine
Traditional Namehexylamine
SMILESCCCCCCN
InChI IdentifierInChI=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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot 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
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrumsplash10-001i-9000000000-d48d2416082ec4f57127Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-001i-9000000000-d48d2416082ec4f57127Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS Spectrumsplash10-001i-9000000000-c9a0ff58e27050080da6Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-3900000000-b8bc4ff133d8a7f0e5f9Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-3900000000-b8bc4ff133d8a7f0e5f9Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-9200000000-413e0235aa4228f5c3deNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-9000000000-63e764e9a5c1ab9ac177Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-9000000000-63e764e9a5c1ab9ac177Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-9000000000-cdbd29d4cd2ada215e99Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-9000000000-4cb18fbe727511fa5d07Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-0900000000-95da79565c39178a2021Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-1900000000-1769210055e914ca30dbNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-1900000000-90d44338cf7110eb557dNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-1900000000-038e465128c239c59402Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-1900000000-6ee2dc6f2c0d28edff7bNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-0900000000-4b6fa1ecdaa371a240e0Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-9000000000-2d4580283696da8c8bf1Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-9000000000-63e764e9a5c1ab9ac177Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-9200000000-c385d603cce452d7915bNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-9000000000-2d4580283696da8c8bf1Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-3900000000-b8bc4ff133d8a7f0e5f9Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-0900000000-4b6fa1ecdaa371a240e0Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-1900000000-6ee2dc6f2c0d28edff7bNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-9000000000-4cb18fbe727511fa5d07Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-1900000000-2f154359b04ab7e6794dNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-1900000000-038e465128c239c59402Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-1900000000-bb76e397389693c5f1a4Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-0900000000-95da79565c39178a2021Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0udr-8900000000-149725cb119c99bc608eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-9200000000-66a9186b9ff2364f84c0Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9000000000-fa32c8ab54c14a3e7da0Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0udi-0900000000-6533e1825da9995cb31aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0udi-2900000000-abdd763cb471b22b9990Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0fsl-9000000000-17a3415bade30ed306a2Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0udi-0900000000-45f4c25bccec6fb7d21cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-9400000000-0d959cdbceda9b4abdd7Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9000000000-f44c7b916a5e6c64d01aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0k9l-9200000000-20188e8e7970d6cc431dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4l-9000000000-f864dddc08e22393218fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052f-9000000000-f99b5fea9ebd0169a842Not AvailableView Spectrum
1D NMR13C NMR Spectrum (1D, D2O, predicted)Not AvailableNot AvailableView Spectrum
1D NMR1H NMR Spectrum (1D, D2O, predicted)Not AvailableNot AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
603.0Log mg/kg[340:1100]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
10InsecticidesAgriculture & land managementNot Available
233BrushesPersonal care & cosmeticsNot Available
494Food contact materialsFood, food processing & cookwareNot Available
497FloorsBuilding & ConstructionNot Available
499RoofsBuilding & ConstructionNot Available
503Tents Or CanopiesBuilding & ConstructionNot Available
504Adjustable ResistorsElectrical & Electronic EquipmentNot Available
505AmplifiersElectrical & Electronic EquipmentNot Available
506AntennasElectrical & Electronic EquipmentNot Available
508CoilsElectrical & Electronic EquipmentNot Available
511Conductors Or Conductive Bodies Characterised By The Conductive MaterialsElectrical & Electronic EquipmentNot Available
513Cores Yokes Or ArmaturesElectrical & Electronic EquipmentNot Available
514Discharge LampsElectrical & Electronic EquipmentNot Available
517Electric SwitchesElectrical & Electronic EquipmentNot Available
519ElectrodesElectrical & Electronic EquipmentNot Available
521Fixed Capacitors And Their ManufactureElectrical & Electronic EquipmentNot Available
523Gas Filled Discharge Tubes With Solid CathodeElectrical & Electronic EquipmentNot Available
524Hybrid CapacitorsElectrical & Electronic EquipmentNot Available
525Line Transmission SystemsElectrical & Electronic EquipmentNot Available
526LoudspeakersElectrical & Electronic EquipmentNot Available
529Power CablesElectrical & Electronic EquipmentNot Available
530Radio Transmission SystemsElectrical & Electronic EquipmentNot Available
534Still Video CamerasElectrical & Electronic EquipmentNot Available
536Superconductive Or Hyperconductive Conductors Cables Or Transmission LinesElectrical & Electronic EquipmentNot Available
537Television SystemsElectrical & Electronic EquipmentNot Available
538Thin Magnetic FilmsElectrical & Electronic EquipmentNot Available
539Video GamesElectrical & Electronic EquipmentNot Available
544Fermentation Processes For BeerFood, food processing & cookwareNot Available
545Food PreservationFood, food processing & cookwareNot Available
550Preparation Of WortFood, food processing & cookwareNot Available
552Processing MeatsFood, food processing & cookwareNot Available
555Bleaching AgentsHousehold cleaning & consumer productsNot Available
561Perfumes Within Detergents And SoapsHousehold cleaning & consumer productsNot Available
563Soap DetergentsHousehold cleaning & consumer productsNot Available
569Tobacco Smoke FiltersHousehold cleaning & consumer productsNot Available
572Credit Card HoldersHousehold itemsNot Available
578Making CigarsIndustrial manufacturing & chemical processingNot Available
579Manufacture Of Iron Or SteelIndustrial manufacturing & chemical processingNot Available
581Paper Making MachinesIndustrial manufacturing & chemical processingNot Available
584BuoysMarine, shipping & aquacultureNot Available
589Life BuoysMarine, shipping & aquacultureNot Available
592Marine Propulsion Or SteeringMarine, shipping & aquacultureNot Available
596AcaricidesAgriculture & land managementNot Available
600Herbicides And AlgicidesAgriculture & land managementNot Available
602MolluscicidesAgriculture & land managementNot Available
603NematocidesAgriculture & land managementNot Available
604Pest AttractantsAgriculture & land managementNot Available
605Pest RepellantsAgriculture & land managementNot Available
606Plant Growth RegulatorsAgriculture & land managementNot Available
609AftershavePersonal care & cosmeticsNot Available
610Aftersun ProductsPersonal care & cosmeticsNot Available
611Anti Perspirants Or Body DeoderantsPersonal care & cosmeticsNot Available
613DepilatoriesPersonal care & cosmeticsNot Available
614Essential Oils Or PerfumesPersonal care & cosmeticsNot Available
615Eye Makeup ProductsPersonal care & cosmeticsNot Available
617Lip Care ProductsPersonal care & cosmeticsNot Available
618Lip Makeup ProductsPersonal care & cosmeticsNot Available
619Manicure PedicurePersonal care & cosmeticsNot Available
630ToysRecreation & sports surfacesNot Available
631Anthraquinone DyesTextiles, leather & furnishingsNot Available
632ApparelTextiles, leather & furnishingsNot Available
633Azo DyesTextiles, leather & furnishingsNot Available
634BucklesTextiles, leather & furnishingsNot Available
638Decorating TextilesTextiles, leather & furnishingsNot Available
642FootwearTextiles, leather & furnishingsNot Available
643HeadwearTextiles, leather & furnishingsNot Available
644Hook Or Eye FastenersTextiles, leather & furnishingsNot Available
648Nitro DyesTextiles, leather & furnishingsNot Available
650Purses Luggage Hand BagsTextiles, leather & furnishingsNot Available
652RopesTextiles, leather & furnishingsNot Available
657Surface Finishing Of LeatherTextiles, leather & furnishingsNot Available
659Transfer PrintingTextiles, leather & furnishingsNot Available
662Yarns Or ThreadsTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structurePhospholipase BQ9P8P2Cryptococcus neoformansPredicted (SEA)0.155698
Carbonic anhydrase 4 structureClick to view 3D structureCarbonic anhydrase 4P22748HumansPredicted (SEA)27.4029
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)41.9607
Carbonic anhydrase 14 structureClick to view 3D structureCarbonic anhydrase 14Q9ULX7HumansPredicted (SEA)29.3492
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)72.8669
Click to view 3D structureCarbonic anhydrase 5B, mitochondrialQ9Y2D0HumansPredicted (SEA)37.0562
Carbonic anhydrase 6 structureClick to view 3D structureCarbonic anhydrase 6P23280HumansPredicted (SEA)31.2954
Click to view 3D structureCarbonic anhydrase 5A, mitochondrialP35218HumansPredicted (SEA)41.8829
All-trans-retinol dehydrogenase [NAD(+)] ADH7 structureClick to view 3D structureAll-trans-retinol dehydrogenase [NAD(+)] ADH7P40394HumansPredicted (SEA)1.01204
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)49.2007
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)36.9005
Click to view 3D structureTransient receptor potential cation channel subfamily V member 2Q9WUD2Rattus norvegicusPredicted (SEA)12.923
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)150.56
Click to view 3D structureDeoxyhypusine synthaseQ9GSW0Plasmodium falciparumPredicted (SEA)1.79053
Click to view 3D structureSodium- and chloride-dependent creatine transporter 1P28570Rattus norvegicusPredicted (SEA)0.389246
Peroxisome proliferator-activated receptor delta structureClick to view 3D structurePeroxisome proliferator-activated receptor deltaQ03181HumansPredicted (SEA)49.6678
G-protein coupled receptor 84 structureClick to view 3D structureG-protein coupled receptor 84Q9NQS5HumansPredicted (SEA)6.53933
Click to view 3D structureCannabinoid receptor 1P20272Rattus norvegicusPredicted (SEA)45.6975
Click to view 3D structureFatty-acid amide hydrolase 1O00519HumansPredicted (SEA)112.726
Sphingosine-1-phosphate transporter SPNS2 structureClick to view 3D structureSphingosine-1-phosphate transporter SPNS2Q8IVW8HumansPredicted (SEA)4.5931
Click to view 3D structureSpermine synthaseQ3SZA5Bos taurusPredicted (SEA)0.0778492
Click to view 3D structureMitochondrial 2-oxodicarboxylate carrierQ8BZ09Mus musculusPredicted (SEA)0.0778492
Click to view 3D structureSphingosine-1-phosphate transporter SPNS2Q91VM4Mus musculusPredicted (SEA)4.28171
Click to view 3D structureCAI-1 autoinducer sensor kinase/phosphatase CqsSQ9KM66Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)Predicted (SEA)4.28171
Click to view 3D structureSarcoplasmic/endoplasmic reticulum calcium ATPase 3Q64518Mus musculusPredicted (SEA)14.8692
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0032323
FooDB IDFDB009573
Phenol Explorer IDNot Available
KNApSAcK IDC00001413
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkHexylamine
Chemspider ID7811
ChEBI ID5712
PubChem Compound ID8102
Kegg Compound IDC08306
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. EAFUS: Everything Added to Food in the United States.