Record Information
Version1.0
Creation date2010-04-08 22:06:50 UTC
Update date2020-09-17 15:30:30 UTC
Primary IDFDB005767
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDiethylamine
DescriptionDiethylamine, also known as DEA, is a secondary amine with the molecular structure CH3CH2NHCH2CH3 and belongs to the class of organic compounds known as dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen. It is a colorless liquid that is miscible with water and ethanol. Diethylamine is a strong basic compound. It is volatile with a strong unpleasant odor and an ammoniacal and fishy taste. Diethylamine is found in highest concentrations in barley and apples and has also been detected in common grapes, corn, and spinach leaves. This could make diethylamine a potential biomarker for the consumption of these foods.
CAS Number109-89-7
Structure
Thumb
Synonyms
SynonymSource
(C2H5)2nhChEBI
DEAChEBI
DiaethylaminChEBI
Et2nhChEBI
N,N-DiethylamineChEBI
Diethylamine acetateMeSH
Diethylamine hydrobromideMeSH
Diethylamine hydrochlorideMeSH
Diethylamine perchlorateMeSH
Diethylamine phosphate (1:1)MeSH
Diethylamine sulfateMeSH
Diethylamine sulfite (1:1)MeSH
5-oxo-L-Prolyl-L-glutaminyl-L-alpha-aspartyl-O-sulfO-L-tyrosyl-L-threonylglycyl-L-tryptophyl-L-methionyl-L-alpha-aspartyl-L-phenylalaninamiden-ethylethanamine (1/1)HMDB
Caerulein diethylamineHMDB
Ceruletide diethylamineHMDB
DiethamineHMDB
DiethylnitrosamineHMDB
DietilaminaHMDB
DwuetyloaminaHMDB
N-EthylethanamineHMDB
NDEAHMDB
2-Aminopentanebiospider
2,2'-Diethylaminebiospider
Diethylaminebiospider
Ethanamine, n-ethyl-biospider
N-ethyl-ethanaminebiospider
N-ethylethanaminebiospider
N,n-diethylaminebiospider
Predicted Properties
PropertyValueSource
Water Solubility257 g/LALOGPS
logP0.76ALOGPS
logP0.52ChemAxon
logS0.54ALOGPS
pKa (Strongest Basic)10.58ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area12.03 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity24.19 m³·mol⁻¹ChemAxon
Polarizability9.72 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC4H11N
IUPAC namediethylamine
InChI IdentifierInChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3
InChI KeyHPNMFZURTQLUMO-UHFFFAOYSA-N
Isomeric SMILESCCNCC
Average Molecular Weight73.1368
Monoisotopic Molecular Weight73.089149357
Classification
Description Belongs to the class of organic compounds known as dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentDialkylamines
Alternative Parents
Substituents
  • Secondary aliphatic amine
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Source:

Role

Biological role:

Environmental role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateliquid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting Point-50 oC
Boiling PointNot Available
Experimental Water Solubility1000 mg/mL at 25 oCRIDDICK,JA et al. (1986)
Experimental logP0.58HANSCH,C ET AL. (1995)
Experimental pKa11.1
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
EI-MSMass Spectrum (Electron Ionization)splash10-0a59-9000000000-e5dbd7809c6adbd5c0f02015-03-01View Spectrum
GC-MSDiethylamine, non-derivatized, GC-MS Spectrumsplash10-0a59-9000000000-52bf754cf3d4f70f7ad9Spectrum
GC-MSDiethylamine, non-derivatized, GC-MS Spectrumsplash10-0a59-9000000000-52bf754cf3d4f70f7ad9Spectrum
Predicted GC-MSDiethylamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-05dl-9000000000-15eaae8103601446bc45Spectrum
Predicted GC-MSDiethylamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSDiethylamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-9000000000-4ed74d2db52f24d7aa8d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9000000000-ba31f1adc1a5a66ff17d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9000000000-8345bd00fe585924a0182016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9000000000-18c96c4c4ceb3677d3de2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-9e2552a3a146c18637612016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-91057d1ea017d48a131d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9000000000-ec2c51ce9a0f917d72492021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-d4cbd27d77bff17ed91b2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-393efa91a561ef1a5b032021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-9000000000-21e012de63609b7d10bc2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9000000000-4c668869a2904bf6d6652021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-d9ed24bdea168665fb9e2021-09-22View Spectrum
NMR
TypeDescriptionView
1D NMR13C NMR Spectrum (1D, 15.09 MHz, CDCl3, experimental)Spectrum
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID8021
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDDIETHYL-AMINE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1237921
SuperScent IDNot Available
Wikipedia IDDiethylamine
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / Bioactivities
DescriptorIDDefinitionReference
carcinogenic50903 A role played by a chemical compound which is known to induce a process of carcinogenesis by corrupting normal cellular pathways, leading to the acquistion of tumoral capabilities.DUKE
teratogenic50905 A role played by a chemical compound in biological systems with adverse consequences in embryo developments, leading to birth defects, embryo death or altered development, growth retardation and functional defect.DUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
fishy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
ammoniacal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).