Record Information
Version1.0
Creation date2010-04-08 22:08:38 UTC
Update date2020-02-24 19:10:58 UTC
Primary IDFDB009573
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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. Hexylamine is an ammoniacal, fishy, and musty tasting compound. Hexylamine is found, on average, in the highest concentration within a few different foods, such as red wine, white wine, and beer. This could make hexylamine a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Hexylamine.
CAS Number111-26-2
Structure
Thumb
Synonyms
SynonymSource
1-AminohexaneChEBI
mono-N-HexylamineChEBI
N-HexylamineChEBI
1-HexanamineKegg
1-HexylamineHMDB
Hexan-1-amineHMDB
Hexyl amine-1HMDB
HexylamineChEBI
Hexylamine hydrobromideMeSH
Hexylamine hydrochlorideMeSH
hexan-1-aminebiospider
Mono-n-hexylaminebiospider
N-hexylaminebiospider
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
Chemical FormulaC6H15N
IUPAC namehexan-1-amine
InChI IdentifierInChI=1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3
InChI KeyBMVXCPBXGZKUPN-UHFFFAOYSA-N
Isomeric SMILESCCCCCCN
Average Molecular Weight101.19
Monoisotopic Molecular Weight101.120449485
Classification
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:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting Point-22.9 oC
Boiling PointNot Available
Experimental Water Solubility12 mg/mL at 25 oCEPA
Experimental logP2.06HANSCH,C ET AL. (1995)
Experimental pKa10.6
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSHexylamine, non-derivatized, GC-MS Spectrumsplash10-001i-9000000000-d48d2416082ec4f57127Spectrum
GC-MSHexylamine, non-derivatized, GC-MS Spectrumsplash10-001i-9000000000-d48d2416082ec4f57127Spectrum
Predicted GC-MSHexylamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001i-9000000000-c9a0ff58e27050080da6Spectrum
Predicted GC-MSHexylamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0udi-3900000000-b8bc4ff133d8a7f0e5f92017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0udi-3900000000-b8bc4ff133d8a7f0e5f92017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-000i-9200000000-413e0235aa4228f5c3de2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-000i-9000000000-63e764e9a5c1ab9ac1772017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-000i-9000000000-63e764e9a5c1ab9ac1772017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-000i-9000000000-cdbd29d4cd2ada215e992017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-000i-9000000000-4cb18fbe727511fa5d072017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-0udi-0900000000-95da79565c39178a20212017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-0udi-1900000000-1769210055e914ca30db2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-0udi-1900000000-90d44338cf7110eb557d2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-0udi-1900000000-038e465128c239c594022017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-0udi-1900000000-6ee2dc6f2c0d28edff7b2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-0udi-0900000000-4b6fa1ecdaa371a240e02017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-000i-9000000000-2d4580283696da8c8bf12017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-000i-9000000000-63e764e9a5c1ab9ac1772021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 25V, Positivesplash10-000i-9200000000-c385d603cce452d7915b2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 150V, Positivesplash10-000i-9000000000-2d4580283696da8c8bf12021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-0udi-3900000000-b8bc4ff133d8a7f0e5f92021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 105V, Positivesplash10-0udi-0900000000-4b6fa1ecdaa371a240e02021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udr-8900000000-149725cb119c99bc608e2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9200000000-66a9186b9ff2364f84c02015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-fa32c8ab54c14a3e7da02015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-6533e1825da9995cb31a2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-2900000000-abdd763cb471b22b99902015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fsl-9000000000-17a3415bade30ed306a22015-04-25View Spectrum
NMRNot Available
ChemSpider ID7811
ChEMBL IDCHEMBL1320720
KEGG Compound IDC08306
Pubchem Compound ID8102
Pubchem Substance IDNot Available
ChEBI ID304823
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32323
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID1672
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00001413
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1250251
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
ammoniacal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
musty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fishy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference