Showing Compound 2-Diethylaminoethanol (FDB012202)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:02 UTC

Update date

2015-07-20 22:48:07 UTC

Primary ID

FDB012202

Secondary Accession Numbers

Not Available

Chemical Information

FooDB 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.

CAS Number

100-37-8

Structure

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

Synonyms

Show entries

Search:

Synonym	Source
(2-Hydroxyethyl)diethylamine	HMDB
(diethylamino)Ethanol	HMDB
(diethylamino)ethanol	biospider
-Diethylamino	HMDB
-diethylamino	biospider
2-(diethylamino)-Ethanol	HMDB
2-(Diethylamino)-ethanol	HMDB
2-(diethylamino)Ethanol	HMDB
2-(Diethylamino)ethanol	biospider
2-(diethylamino)Ethyl alcohol	HMDB

Showing 1 to 10 of 86 entries

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

Chemical Formula

C6H15NO

IUPAC name

2-(diethylamino)ethan-1-ol

InChI Identifier

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

InChI Key

BFSVOASYOCHEOV-UHFFFAOYSA-N

Isomeric SMILES

CCN(CC)CCO

Average Molecular Weight

117.1894

Monoisotopic Molecular Weight

117.115364107

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

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

Disposition

Source:

Food

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Show entries

Search:

Property	Value	Reference
Boiling Point	Bp35 75°	DFC
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	9.87
Experimental Water Solubility	4th ed, 2:3 (1992)]
Isoelectric point	Not Available
Mass Composition	C 61.49%; H 12.90%; N 11.95%; O 13.65%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	2-Diethylaminoethanol, non-derivatized, GC-MS Spectrum	splash10-000i-9000000000-679642371f35e680a216	Spectrum
GC-MS	2-Diethylaminoethanol, non-derivatized, GC-MS Spectrum	splash10-000i-9000000000-c65d76d5528026f7e716	Spectrum
GC-MS	2-Diethylaminoethanol, non-derivatized, GC-MS Spectrum	splash10-014i-0900000000-798a98f8899d79a39044	Spectrum
GC-MS	2-Diethylaminoethanol, non-derivatized, GC-MS Spectrum	splash10-000i-9000000000-0e3e36718a949839e4ca	Spectrum
GC-MS	2-Diethylaminoethanol, non-derivatized, GC-MS Spectrum	splash10-000i-9000000000-4babed528318afee1202	Spectrum
GC-MS	2-Diethylaminoethanol, non-derivatized, GC-MS Spectrum	splash10-000i-9000000000-419afeeab276c9a36e30	Spectrum
GC-MS	2-Diethylaminoethanol, non-derivatized, GC-MS Spectrum	splash10-000i-9000000000-679642371f35e680a216	Spectrum
GC-MS	2-Diethylaminoethanol, non-derivatized, GC-MS Spectrum	splash10-000i-9000000000-c65d76d5528026f7e716	Spectrum
GC-MS	2-Diethylaminoethanol, non-derivatized, GC-MS Spectrum	splash10-014i-0900000000-798a98f8899d79a39044	Spectrum
GC-MS	2-Diethylaminoethanol, non-derivatized, GC-MS Spectrum	splash10-000i-9000000000-0e3e36718a949839e4ca	Spectrum
GC-MS	2-Diethylaminoethanol, non-derivatized, GC-MS Spectrum	splash10-000i-9000000000-4babed528318afee1202	Spectrum
GC-MS	2-Diethylaminoethanol, non-derivatized, GC-MS Spectrum	splash10-000i-9000000000-419afeeab276c9a36e30	Spectrum
Predicted GC-MS	2-Diethylaminoethanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-000i-9000000000-8635568927d2a02724b1	Spectrum
Predicted GC-MS	2-Diethylaminoethanol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-009i-9200000000-772be939fd33e13941f3	Spectrum
Predicted GC-MS	2-Diethylaminoethanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

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

NMR

Not Available

External Links

ChemSpider ID

13842001

ChEMBL ID

CHEMBL1183

KEGG Compound ID

Not Available

Pubchem Compound ID

7497

Pubchem Substance ID

Not Available

ChEBI ID

52153

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB33971

CRC / DFC (Dictionary of Food Compounds) ID

BGX64-F:HFB70-F

EAFUS ID

886

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Show entries

Search:

Food	Content Range	Average	Reference

No data available in table

Showing 0 to 0 of 0 entries

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound 2-Diethylaminoethanol (FDB012202)

Structure for FDB012202 (2-Diethylaminoethanol)