ContaminantDB: DIETHYLAMINOETHANOL

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:00:36 UTC

Update Date

2016-11-09 01:09:31 UTC

Accession Number

CHEM005323

Identification

Common Name

DIETHYLAMINOETHANOL

Class

Small Molecule

Description

A member of the class of ethanolamines that is aminoethanol in which the hydrogens of the amino group are replaced by ethyl groups.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals
OECD HPV Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
beta-(Diethylamino)ethyl alcohol	ChEBI
beta-Hydroxytriethylamine	ChEBI
DEAE	ChEBI
Diethyl(2-hydroxyethyl)amine	ChEBI
Diethylaminoethanol	ChEBI
Diethylethanolamine	ChEBI
Diethylmonoethanolamine	ChEBI
N,N-Diethyl-2-aminoethanol	ChEBI
N,N-Diethyl-N-(beta-hydroxyethyl)amine	ChEBI
N,N-Diethylethanolamine	ChEBI
b-(Diethylamino)ethyl alcohol	Generator
Β-(diethylamino)ethyl alcohol	Generator
b-Hydroxytriethylamine	Generator
Β-hydroxytriethylamine	Generator
N,N-Diethyl-N-(b-hydroxyethyl)amine	Generator
N,N-Diethyl-N-(β-hydroxyethyl)amine	Generator
2-(N,N-Dimethylamino)ethanol hydrochloride	MeSH
2-(Dimethylamino)ethanol hydrochloride	MeSH
2-Diethylaminoethanol hydrochloride	MeSH
2-Diethylaminoethanol hydrochloride, 14C-labeled	MeSH
2-Diethylaminoethanol sulfate (2:1)	MeSH
2-Diethylaminoethanol tartrate	MeSH
2-Diethylaminoethanol, sodium salt	MeSH
Deanol hydrochloride	MeSH
Ethanol, 2-(dimethylamino)-, hydrochloride (1:1)	MeSH
Ethanol, 2-dimethylamino-, hydrochloride	MeSH
(2-Hydroxyethyl)diethylamine	HMDB
(diethylamino)Ethanol	HMDB
-Diethylamino	HMDB
2-(diethylamino)-Ethanol	HMDB
2-(diethylamino)Ethanol	HMDB
2-(diethylamino)Ethyl alcohol	HMDB
2-(N,N-diethylamino)Ethanol	HMDB
2-Diethylamino	HMDB
2-diethylamino-Ethanol	HMDB
2-Diethylaminoethanol, 9ci	HMDB
2-Hydroxytriethylamine	HMDB
2-N-(diethylamino)Ethanol	HMDB
2-N-Diethylaminoethanol	HMDB
beta-(diethylamino)Ethanol	HMDB
beta-Diethylaminoethanol	HMDB
beta-Diethylaminoethyl alcohol	HMDB
Dehydasal	HMDB
Diaethylaminoaethanol	HMDB
diethylamino Ethanol	HMDB
ETHANOL,2-diethylamino	HMDB
N, N-Diethylethanolamine	HMDB
N,N-Diethyl-2-hydroxyethylamine	HMDB
N,N-Diethylaminoethanol	HMDB
N,N-Diethylmonoethanolamine	HMDB
N-(diethylamino)Ethanol	HMDB
N-Diethylaminoethanol	HMDB
Pennad 150	HMDB
Perdilaton	HMDB

Chemical Formula

C₆H₁₅NO

Average Molecular Mass

117.189 g/mol

Monoisotopic Mass

117.115 g/mol

CAS Registry Number

100-37-8

IUPAC Name

2-(diethylamino)ethan-1-ol

Traditional Name

DEAE

SMILES

CCN(CC)CCO

InChI Identifier

InChI=1S/C6H15NO/c1-3-7(4-2)5-6-8/h8H,3-6H2,1-2H3

InChI Key

BFSVOASYOCHEOV-UHFFFAOYSA-N

Chemical Taxonomy

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

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

tertiary amino compound (CHEBI:52153 )
ethanolamines (CHEBI:52153 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	665 g/L	ALOGPS
logP	0.56	ALOGPS
logP	0.21	ChemAxon
logS	0.75	ALOGPS
pKa (Strongest Acidic)	15.59	ChemAxon
pKa (Strongest Basic)	9.55	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	23.47 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	35.78 m³·mol⁻¹	ChemAxon
Polarizability	14.46 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)	splash10-000i-9000000000-679642371f35e680a216	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000i-9000000000-c65d76d5528026f7e716	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-014i-0900000000-798a98f8899d79a39044	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000i-9000000000-0e3e36718a949839e4ca	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000i-9000000000-4babed528318afee1202	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000i-9000000000-419afeeab276c9a36e30	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000i-9000000000-679642371f35e680a216	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000i-9000000000-c65d76d5528026f7e716	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-014i-0900000000-798a98f8899d79a39044	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000i-9000000000-0e3e36718a949839e4ca	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000i-9000000000-4babed528318afee1202	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000i-9000000000-419afeeab276c9a36e30	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-9000000000-8635568927d2a02724b1	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-009i-9200000000-772be939fd33e13941f3	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	splash10-014i-1900000000-0d3d077e3c625a02f133	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0uxr-4900000000-0ff07e3595583a2fec8a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00fr-9100000000-68f36287c0225874fcf4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-4900000000-ad21c23f9f507797f9ba	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-9600000000-58b1e4dfbbe5b6ee3265	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-006x-9000000000-8bc79a57309fabe0e489	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0uxr-1900000000-875cd6dae71978dc1f4f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0900000000-8ab050f625b59a852455	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uk9-9500000000-191e1b59f0e0845c2eb9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-8749507c5f3ff7c4c1e3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kb-9500000000-0b41fe27133c03c813cb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-154488c2ba6e0c06d07d	Spectrum