Record Information
Version1.0
Creation date2010-04-08 22:09:17 UTC
Update date2018-05-28 22:24:47 UTC
Primary IDFDB010752
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2,6-Diethylaniline
Description2,6-Diethylaniline, also known as DEA or 2,6-diethyl-benzamine, belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety. 2,6-Diethylaniline is a strong basic compound (based on its pKa). 2,6-Diethylaniline is a potentially toxic compound.
CAS Number579-66-8
Structure
Thumb
Synonyms
SynonymSource
DEAKegg
2,6-Diethyl anilineHMDB
2,6-Diethyl-anilineHMDB
2,6-Diethyl-benzamineHMDB
2,6-Diethyl-benzenamineHMDB
2,6-Diethylbenzenamine, 9ciHMDB
2-Amino-1,3-diethylbenzeneHMDB
2,6-Diethylaniline hydrochlorideMeSH
2,6-DEAMeSH
2,6-Diethylbenzenamine, 9CIdb_source
Aniline, 2,6-diethyl-biospider
Benzamine, 2,6-diethyl-biospider
Benzenamine, 2,6-diethyl-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.77 g/LALOGPS
logP2.86ALOGPS
logP3.06ChemAxon
logS-2.3ALOGPS
pKa (Strongest Basic)4.15ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.02 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity50.04 m³·mol⁻¹ChemAxon
Polarizability18.16 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC10H15N
IUPAC name2,6-diethylaniline
InChI IdentifierInChI=1S/C10H15N/c1-3-8-6-5-7-9(4-2)10(8)11/h5-7H,3-4,11H2,1-2H3
InChI KeyFOYHNROGBXVLLX-UHFFFAOYSA-N
Isomeric SMILESCCC1=CC=CC(CC)=C1N
Average Molecular Weight149.2328
Monoisotopic Molecular Weight149.120449485
Classification
Description belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAniline and substituted anilines
Direct ParentAniline and substituted anilines
Alternative Parents
Substituents
  • Aniline or substituted anilines
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organonitrogen compound
  • Amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 80.48%; H 10.13%; N 9.39%DFC
Melting PointFp 3-4°DFC
Boiling PointBp10 111°DFC
Experimental Water Solubility0.67 mg/mLYALKOWSKY,SH & DANNENFELSER,RM (1992)
Experimental logPNot Available
Experimental pKa4
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd 0.96DFC
Refractive Indexn20D 1.5460DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000t-1900000000-3a5ad0760b71011683c1JSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0udi-0900000000-e35926d46e7f20410129JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0udi-0900000000-b49845f184fdee346728JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0a4i-3900000000-fdea4fa5066a50bca117JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-056r-9800000000-f341f9ef552f330aab8eJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-004i-9200000000-88b17a12dd28d8b348d6JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ue9-0900000000-86430a4e97f75e10b42dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ue9-0900000000-3435fa8cc3bbdc01cb90JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gc0-7900000000-191ef05ee7bedcd34719JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-123a0cd3ab96c6398d9eJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-fbc5f147f816b05eeba1JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-007k-1900000000-ada57ed47601e0aafa5cJSpectraViewer
MSMass Spectrum (Electron Ionization)splash10-001i-2900000000-4732869c9c8a5f3eaf65JSpectraViewer | MoNA
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
ChemSpider ID21106539
ChEMBL IDCHEMBL3184218
KEGG Compound IDC11001
Pubchem Compound ID11369
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32782
CRC / DFC (Dictionary of Food Compounds) IDFOK16-B:FOK16-B
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
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
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference