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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:44:41 UTC

Update Date

2023-02-21 17:23:50 UTC

HMDB ID

HMDB0033971

Secondary Accession Numbers

HMDB33971

Metabolite Identification

Common Name

2-Diethylaminoethanol

Description

2-Diethylaminoethanol, also known as diethylethanolamine or DEAE, 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. Based on a literature review a significant number of articles have been published on 2-Diethylaminoethanol.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View Stereo Labels

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 Weight

117.1894

Monoisotopic Molecular Weight

117.115364107

IUPAC Name

2-(diethylamino)ethan-1-ol

Traditional Name

DEAE

CAS Registry Number

100-37-8

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 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033971)
Cytoplasm (HMDB: HMDB0033971)

Source

Exogenous

Exogenous (HMDB: HMDB0033971)

Food

Food (HMDB: HMDB0033971)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033971)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	163.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	1000000 mg/L @ 25 °C (exp)	The Good Scents Company Information System
LogP	0.050 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular 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	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	124.092	31661259
DarkChem	[M-H]-	118.641	31661259
DeepCCS	[M+H]+	127.865	30932474
DeepCCS	[M-H]-	125.254	30932474
DeepCCS	[M-2H]-	161.532	30932474
DeepCCS	[M+Na]+	136.451	30932474
AllCCS	[M+H]+	129.2	32859911
AllCCS	[M+H-H2O]+	125.1	32859911
AllCCS	[M+NH4]+	133.1	32859911
AllCCS	[M+Na]+	134.2	32859911
AllCCS	[M-H]-	130.2	32859911
AllCCS	[M+Na-2H]-	133.7	32859911
AllCCS	[M+HCOO]-	137.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Diethylaminoethanol	CCN(CC)CCO	1624.7	Standard polar	33892256
2-Diethylaminoethanol	CCN(CC)CCO	895.0	Standard non polar	33892256
2-Diethylaminoethanol	CCN(CC)CCO	891.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Diethylaminoethanol,1TMS,isomer #1	CCN(CC)CCO[Si](C)(C)C	1052.6	Semi standard non polar	33892256
2-Diethylaminoethanol,1TBDMS,isomer #1	CCN(CC)CCO[Si](C)(C)C(C)(C)C	1273.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 2-Diethylaminoethanol EI-B (Non-derivatized)	splash10-000i-9000000000-679642371f35e680a216	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Diethylaminoethanol EI-B (Non-derivatized)	splash10-000i-9000000000-c65d76d5528026f7e716	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Diethylaminoethanol CI-B (Non-derivatized)	splash10-014i-0900000000-798a98f8899d79a39044	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Diethylaminoethanol EI-B (Non-derivatized)	splash10-000i-9000000000-0e3e36718a949839e4ca	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Diethylaminoethanol EI-B (Non-derivatized)	splash10-000i-9000000000-4babed528318afee1202	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Diethylaminoethanol EI-B (Non-derivatized)	splash10-000i-9000000000-419afeeab276c9a36e30	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Diethylaminoethanol EI-B (Non-derivatized)	splash10-000i-9000000000-679642371f35e680a216	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Diethylaminoethanol EI-B (Non-derivatized)	splash10-000i-9000000000-c65d76d5528026f7e716	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Diethylaminoethanol CI-B (Non-derivatized)	splash10-014i-0900000000-798a98f8899d79a39044	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Diethylaminoethanol EI-B (Non-derivatized)	splash10-000i-9000000000-0e3e36718a949839e4ca	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Diethylaminoethanol EI-B (Non-derivatized)	splash10-000i-9000000000-4babed528318afee1202	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Diethylaminoethanol EI-B (Non-derivatized)	splash10-000i-9000000000-419afeeab276c9a36e30	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Diethylaminoethanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-9000000000-8635568927d2a02724b1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Diethylaminoethanol GC-MS (1 TMS) - 70eV, Positive	splash10-009i-9200000000-772be939fd33e13941f3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Diethylaminoethanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Diethylaminoethanol 10V, Positive-QTOF	splash10-014i-1900000000-0d3d077e3c625a02f133	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Diethylaminoethanol 20V, Positive-QTOF	splash10-0uxr-4900000000-0ff07e3595583a2fec8a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Diethylaminoethanol 40V, Positive-QTOF	splash10-00fr-9100000000-68f36287c0225874fcf4	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Diethylaminoethanol 10V, Negative-QTOF	splash10-014i-4900000000-ad21c23f9f507797f9ba	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Diethylaminoethanol 20V, Negative-QTOF	splash10-014i-9600000000-58b1e4dfbbe5b6ee3265	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Diethylaminoethanol 40V, Negative-QTOF	splash10-006x-9000000000-8bc79a57309fabe0e489	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Diethylaminoethanol 10V, Positive-QTOF	splash10-0uxr-1900000000-875cd6dae71978dc1f4f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Diethylaminoethanol 20V, Positive-QTOF	splash10-0udi-0900000000-8ab050f625b59a852455	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Diethylaminoethanol 40V, Positive-QTOF	splash10-0uk9-9500000000-191e1b59f0e0845c2eb9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Diethylaminoethanol 10V, Negative-QTOF	splash10-014i-0900000000-8749507c5f3ff7c4c1e3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Diethylaminoethanol 20V, Negative-QTOF	splash10-00kb-9500000000-0b41fe27133c03c813cb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Diethylaminoethanol 40V, Negative-QTOF	splash10-0006-9000000000-154488c2ba6e0c06d07d	2021-09-22	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB012202

KNApSAcK ID

Not Available

Chemspider ID

13842001

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

2-Diethylaminoethanol

METLIN ID

Not Available

PubChem Compound

7497

PDB ID

Not Available

ChEBI ID

52153

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1263071

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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Showing metabocard for 2-Diethylaminoethanol (HMDB0033971)

MOL for HMDB0033971 (2-Diethylaminoethanol)

3D MOL for HMDB0033971 (2-Diethylaminoethanol)

3D SDF for HMDB0033971 (2-Diethylaminoethanol)

3D-SDF for HMDB0033971 (2-Diethylaminoethanol)

PDB for HMDB0033971 (2-Diethylaminoethanol)

3D PDB for HMDB0033971 (2-Diethylaminoethanol)

SMILES for HMDB0033971 (2-Diethylaminoethanol)

INCHI for HMDB0033971 (2-Diethylaminoethanol)

Structure for HMDB0033971 (2-Diethylaminoethanol)

3D Structure for HMDB0033971 (2-Diethylaminoethanol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra