Showing Compound Diethanolamine (FDB023372)

Record Information

Version

1.0

Creation date

2011-09-21 00:28:54 UTC

Update date

2019-11-26 03:21:08 UTC

Primary ID

FDB023372

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Diethanolamine

Description

Diethanolamine, often abbreviated as DEA, is an organic chemical compound which is both a secondary amine and a dialcohol. A dialcohol has two hydroxyl groups in its molecule. Like other amines, diethanolamine acts as a weak base. Diethanolamine is widely used in the preparation of diethanolamides and diethanolamine salts of long-chain fatty acids that are formulated into soaps and surfactants used in liquid laundry and dishwashing detergents, cosmetics, shampoos, and hair conditioners. Diethanolamine is also used in textile processing, in industrial gas purification to remove acid gases, as an anticorrosion agent in metalworking fluids, and in preparations of agricultural chemicals. Aqueous diethanolamine solutions are used as solvents for numerous drugs that are administered intravenously. [HMDB]

CAS Number

111-42-2

Structure

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

Synonyms

Synonym	Source
Bis-(2-hydroxy-ethyl)-amine	ChEBI
Diolamine	ChEBI
H2dEa	ChEBI
N,N-Di(hydroxyethyl)amine	ChEBI
2,2'-Dihydroxydiethylamine	HMDB
2,2'-Iminobis	HMDB
2,2'-Iminobisethanol	HMDB
2,2'-Iminodi-1-ethanol	HMDB
2,2'-Iminodiethanol	HMDB
2,2'Iminobisethanol	HMDB
2-(2-Hydroxyethylamino)ethanol	HMDB
2-[(2-Hydroxyethyl)amino]ethanol	HMDB
Aliphatic amine	HMDB
Bis(2-hydroxyethyl)amine	HMDB
Bis(2-hydroxyethyl)tallow amine oxide	HMDB
Bis(hydroxyethyl)amine	HMDB
Bis-2-hydroxyethylamine	HMDB
DEA	HMDB
Di(2-hydroxyethyl)amine	HMDB
Di(beta-hydroxyethyl)amine	HMDB
Diaethanolamin	HMDB
Diethanolamin	HMDB
Diethylolamine	HMDB
Iminodiethanol	HMDB
N,N'-Iminodiethanol	HMDB
N,N-Bis(2-hydroxyethyl)amine	HMDB
N,N-Diethanolamine	HMDB
Di(β-hydroxyethyl)amine	HMDB
Diethanolamine	HMDB
N,N-Di(2-hydroxyethyl)amine	HMDB
Dihydroxyethyl tallowamine oxide	hmdb
H2dea	hmdb
Niax DEOA-LF	hmdb

Predicted Properties

Property	Value	Source
Water Solubility	466 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-1.6	ChemAxon
logS	0.65	ALOGPS
pKa (Strongest Acidic)	15.3	ChemAxon
pKa (Strongest Basic)	9.26	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	52.49 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	27.28 m³·mol⁻¹	ChemAxon
Polarizability	11.63 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C4H11NO2

IUPAC name

2-[(2-hydroxyethyl)amino]ethan-1-ol

InChI Identifier

InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2

InChI Key

ZBCBWPMODOFKDW-UHFFFAOYSA-N

Isomeric SMILES

OCCNCCO

Average Molecular Weight

105.1356

Monoisotopic Molecular Weight

105.078978601

Classification

Description

Belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

1,2-aminoalcohols

Alternative Parents

Substituents

1,2-aminoalcohol
Secondary amine
Secondary aliphatic amine
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

ethanolamines (CHEBI:28123 )

Ontology

Disposition

Source:

Synthetic:

Personal care product

Biological location:

Organ and components:

Endocrine gland:

Thyroid gland

Subcellular:

Cytoplasm

Biofluid and excreta:

Urine

Role

Industrial application:

Environmental role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Solid
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-05fr-9000000000-362b201708dabf55f01b	2014-09-20	View Spectrum
GC-MS	Diethanolamine, 3 TMS, GC-MS Spectrum	splash10-00di-9430000000-79f7d3e25a715793917a	Spectrum
GC-MS	Diethanolamine, 2 TMS, GC-MS Spectrum	splash10-001j-1900000000-bd0861145364bd684950	Spectrum
GC-MS	Diethanolamine, 3 TMS, GC-MS Spectrum	splash10-0159-5940000000-ebe5523dad23d3dc2391	Spectrum
GC-MS	Diethanolamine, non-derivatized, GC-MS Spectrum	splash10-00di-9430000000-79f7d3e25a715793917a	Spectrum
GC-MS	Diethanolamine, non-derivatized, GC-MS Spectrum	splash10-0159-5940000000-ebe5523dad23d3dc2391	Spectrum
GC-MS	Diethanolamine, non-derivatized, GC-MS Spectrum	splash10-001j-1900000000-bd0861145364bd684950	Spectrum
Predicted GC-MS	Diethanolamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-05am-9000000000-7eea9eaa21af51853910	Spectrum
Predicted GC-MS	Diethanolamine, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00dj-9800000000-3db6474ab842a5d03fb3	Spectrum
Predicted GC-MS	Diethanolamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-0a4r-9700000000-6ae8b510d6cd7e4ba8d0	2012-07-25	View Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-0005-9000000000-d0e266aca011203c762a	2012-07-25	View Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-0005-9000000000-b924f709a47552d0afc1	2012-07-25	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive	splash10-0a4i-0900000000-11bfee15df34ebc320e8	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positive	splash10-05g0-9200000000-39da135b20d99fa34636	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positive	splash10-00dm-9000000000-74add71de850cb4c8e2d	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positive	splash10-0005-9000000000-794a61320b2e8c5a8970	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positive	splash10-0007-9000000000-af9eeb72884d4847a0a1	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positive	splash10-0a4i-0900000000-cd466740723ff131d76f	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0a4i-0900000000-a5ca41984423de95ef78	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-05g0-9200000000-626e5d5103e3012c611e	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-00dm-9000000000-74add71de850cb4c8e2d	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0005-9000000000-794a61320b2e8c5a8970	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0007-9000000000-be35c09bcc6cd8c79f05	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0a4i-0900000000-cd466740723ff131d76f	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - , positive	splash10-0abi-9500000000-ee4dbde39d4c97f1cae9	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-03k9-9000000000-e03c494989bc56f168ee	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-03di-9000000000-122a3a485bc0a1bfded4	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0007-9000000000-939cd379fb164bb8a094	2021-09-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-2900000000-c1dc229350e5cf19c090	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4r-9500000000-b3018e09980645272c12	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0007-9000000000-ae6bfcca013a433a0a24	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-3900000000-d6387d7e1686e32ad49a	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-8900000000-66c6a6cce5f90a2cdb52	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01ox-9000000000-7e1da753c608954b27ee	2017-09-01	View Spectrum

NMR

Type	Description	View
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	Spectrum