ContaminantDB: Diethylamine

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (1)XML

Record Information

Version

1.0

Creation Date

2014-08-29 05:53:33 UTC

Update Date

2016-10-28 10:00:55 UTC

Accession Number

CHEM003174

Identification

Common Name

Diethylamine

Class

Small Molecule

Description

Diethylamine is a secondary amine with the molecular structure CH3CH2NHCH2CH3. It is a flammable, strongly alkaline liquid. It is miscible with water and ethanol. It is a colorless liquid which often appears brown due to impurities. It is volatile and has a strong unpleasant odor.

Contaminant Sources

Clean Air Act Chemicals
DEA Chemicals
FooDB Chemicals
HPV EPA Chemicals
OECD HPV Chemicals
STOFF IDENT Compounds
T3DB toxins
Tobacco Smoke Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Animal Toxin
Cigarette Toxin
Food Toxin
Household Toxin
Metabolite
Natural Compound
Organic Compound

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
(C2H5)2nh	ChEBI
DEA	ChEBI
Diaethylamin	ChEBI
Et2nh	ChEBI
N,N-Diethylamine	ChEBI
Diethylamine acetate	MeSH
Diethylamine hydrobromide	MeSH
Diethylamine hydrochloride	MeSH
Diethylamine perchlorate	MeSH
Diethylamine phosphate (1:1)	MeSH
Diethylamine sulfate	MeSH
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 diethylamine	HMDB
Ceruletide diethylamine	HMDB
Diethamine	HMDB
Diethylnitrosamine	HMDB
Dietilamina	HMDB
Dwuetyloamina	HMDB
N-Ethylethanamine	HMDB
NDEA	HMDB

Chemical Formula

C₄H₁₁N

Average Molecular Mass

73.137 g/mol

Monoisotopic Mass

73.089 g/mol

CAS Registry Number

71247-25-1

IUPAC Name

diethylamine

Traditional Name

diethylamine

SMILES

CCNCC

InChI Identifier

InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3

InChI Key

HPNMFZURTQLUMO-UHFFFAOYSA-N

Chemical Taxonomy

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.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Dialkylamines

Alternative Parents

Substituents

Secondary aliphatic amine
Organopnictogen compound
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

secondary aliphatic amine (CHEBI:85259 )

Biological Properties

Status

Detected and Not Quantified

Origin

Endogenous

Cellular Locations

Cytoplasm
Extracellular

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Solid

Appearance

White powder.

Experimental Properties

Property	Value
Melting Point	-50°C
Boiling Point	55.5°C (131.9°F)
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	257 g/L	ALOGPS
logP	0.76	ALOGPS
logP	0.52	ChemAxon
logS	0.54	ALOGPS
pKa (Strongest Basic)	10.58	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	12.03 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	24.19 m³·mol⁻¹	ChemAxon
Polarizability	9.72 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a59-9000000000-52bf754cf3d4f70f7ad9	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a59-9000000000-52bf754cf3d4f70f7ad9	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-05dl-9000000000-15eaae8103601446bc45	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-9000000000-4ed74d2db52f24d7aa8d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9000000000-ba31f1adc1a5a66ff17d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-9000000000-8345bd00fe585924a018	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9000000000-18c96c4c4ceb3677d3de	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9000000000-9e2552a3a146c1863761	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-91057d1ea017d48a131d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9000000000-ec2c51ce9a0f917d7249	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9000000000-d4cbd27d77bff17ed91b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-393efa91a561ef1a5b03	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-9000000000-21e012de63609b7d10bc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9000000000-4c668869a2904bf6d665	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-d9ed24bdea168665fb9e	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0a59-9000000000-e5dbd7809c6adbd5c0f0	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum