Back to Compounds

Showing Compound 2-Diethylaminoethanol (FDB012202)

Record Information
Version1.0
Creation date2010-04-08 22:10:02 UTC
Update date2015-07-20 22:48:07 UTC
Primary IDFDB012202
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Diethylaminoethanol
Description2-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 Number100-37-8
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
beta-(Diethylamino)ethyl alcoholChEBI
beta-HydroxytriethylamineChEBI
DEAEChEBI
Diethyl(2-hydroxyethyl)amineChEBI
DiethylaminoethanolChEBI
DiethylethanolamineChEBI
DiethylmonoethanolamineChEBI
N,N-Diethyl-2-aminoethanolChEBI
N,N-Diethyl-N-(beta-hydroxyethyl)amineChEBI
N,N-DiethylethanolamineChEBI
b-(Diethylamino)ethyl alcoholGenerator
Β-(diethylamino)ethyl alcoholGenerator
b-HydroxytriethylamineGenerator
Β-hydroxytriethylamineGenerator
N,N-Diethyl-N-(b-hydroxyethyl)amineGenerator
N,N-Diethyl-N-(β-hydroxyethyl)amineGenerator
2-(N,N-Dimethylamino)ethanol hydrochlorideMeSH
2-(Dimethylamino)ethanol hydrochlorideMeSH
2-Diethylaminoethanol hydrochlorideMeSH
2-Diethylaminoethanol hydrochloride, 14C-labeledMeSH
2-Diethylaminoethanol sulfate (2:1)MeSH
2-Diethylaminoethanol tartrateMeSH
2-Diethylaminoethanol, sodium saltMeSH
Deanol hydrochlorideMeSH
Ethanol, 2-(dimethylamino)-, hydrochloride (1:1)MeSH
Ethanol, 2-dimethylamino-, hydrochlorideMeSH
(2-Hydroxyethyl)diethylamineHMDB
(diethylamino)EthanolHMDB
-DiethylaminoHMDB
2-(diethylamino)-EthanolHMDB
2-(diethylamino)EthanolHMDB
2-(diethylamino)Ethyl alcoholHMDB
2-(N,N-diethylamino)EthanolHMDB
2-DiethylaminoHMDB
2-diethylamino-EthanolHMDB
2-Diethylaminoethanol, 9ciHMDB
2-HydroxytriethylamineHMDB
2-N-(diethylamino)EthanolHMDB
2-N-DiethylaminoethanolHMDB
beta-(diethylamino)EthanolHMDB
beta-DiethylaminoethanolHMDB
beta-Diethylaminoethyl alcoholHMDB
DehydasalHMDB
DiaethylaminoaethanolHMDB
diethylamino EthanolHMDB
ETHANOL,2-diethylaminoHMDB
N, N-DiethylethanolamineHMDB
N,N-Diethyl-2-hydroxyethylamineHMDB
N,N-DiethylaminoethanolHMDB
N,N-DiethylmonoethanolamineHMDB
N-(diethylamino)EthanolHMDB
N-DiethylaminoethanolHMDB
Pennad 150HMDB
PerdilatonHMDB
-diethylaminobiospider
(diethylamino)ethanolbiospider
β-(diethylamino)ethanolbiospider
β-(diethylamino)ethyl alcoholbiospider
β-hydroxytriethylaminebiospider
2-(Diethylamino)-ethanolHMDB
2-(Diethylamino)ethanolbiospider
2-(Diethylamino)ethyl alcoholbiospider
2-(N,N-Diethylamino)ethanolbiospider
2-diethylamino-ethanolbiospider
2-Diethylaminoethanol [UN2686] [Corrosive]biospider
2-Diethylaminoethanol, 9CIdb_source
2-N-(Diethylamino)ethanolbiospider
beta-(Diethylamino)ethanolHMDB
Beta-(diethylamino)ethyl alcoholbiospider
Beta-diethylaminoethanolbiospider
Beta-diethylaminoethyl alcoholbiospider
Beta-hydroxytriethylaminebiospider
Diaethylaminoaethanol(german)biospider
Diethylamino ethanolbiospider
Ethanol, 2-(diethylamino)-biospider
ETHANOL,2-DIETHYLAMINObiospider
N-(diethylamino)ethanolbiospider
N-diethylaminoethanolbiospider
N, n-diethylethanolaminebiospider
N,n-diethyl-n-(β-hydroxyethyl)aminebiospider
N,n-diethyl-n-(beta-hydroxyethyl)aminebiospider
N,n-diethylaminoethanolbiospider
N,n-diethylethanolaminebiospider
N,n-diethylmonoethanolaminebiospider
β-(diethylamino)ethyl alcoholGenerator
β-hydroxytriethylamineGenerator
Predicted Properties
PropertyValueSource
Water Solubility665 g/LALOGPS
logP0.56ALOGPS
logP0.21ChemAxon
logS0.75ALOGPS
pKa (Strongest Acidic)15.59ChemAxon
pKa (Strongest Basic)9.55ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area23.47 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity35.78 m³·mol⁻¹ChemAxon
Polarizability14.46 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H15NO
IUPAC name2-(diethylamino)ethan-1-ol
InChI IdentifierInChI=1S/C6H15NO/c1-3-7(4-2)5-6-8/h8H,3-6H2,1-2H3
InChI KeyBFSVOASYOCHEOV-UHFFFAOYSA-N
Isomeric SMILESCCN(CC)CCO
Average Molecular Weight117.1894
Monoisotopic Molecular Weight117.115364107
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.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct Parent1,2-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 FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 61.49%; H 12.90%; N 11.95%; O 13.65%DFC
Melting PointNot Available
Boiling PointBp35 75°DFC
Experimental Water Solubility4th ed, 2:3 (1992)]
Experimental logPNot Available
Experimental pKa9.87
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS2-Diethylaminoethanol, non-derivatized, GC-MS Spectrumsplash10-000i-9000000000-679642371f35e680a216Spectrum
GC-MS2-Diethylaminoethanol, non-derivatized, GC-MS Spectrumsplash10-000i-9000000000-c65d76d5528026f7e716Spectrum
GC-MS2-Diethylaminoethanol, non-derivatized, GC-MS Spectrumsplash10-014i-0900000000-798a98f8899d79a39044Spectrum
GC-MS2-Diethylaminoethanol, non-derivatized, GC-MS Spectrumsplash10-000i-9000000000-0e3e36718a949839e4caSpectrum
GC-MS2-Diethylaminoethanol, non-derivatized, GC-MS Spectrumsplash10-000i-9000000000-4babed528318afee1202Spectrum
GC-MS2-Diethylaminoethanol, non-derivatized, GC-MS Spectrumsplash10-000i-9000000000-419afeeab276c9a36e30Spectrum
GC-MS2-Diethylaminoethanol, non-derivatized, GC-MS Spectrumsplash10-000i-9000000000-679642371f35e680a216Spectrum
GC-MS2-Diethylaminoethanol, non-derivatized, GC-MS Spectrumsplash10-000i-9000000000-c65d76d5528026f7e716Spectrum
GC-MS2-Diethylaminoethanol, non-derivatized, GC-MS Spectrumsplash10-014i-0900000000-798a98f8899d79a39044Spectrum
GC-MS2-Diethylaminoethanol, non-derivatized, GC-MS Spectrumsplash10-000i-9000000000-0e3e36718a949839e4caSpectrum
GC-MS2-Diethylaminoethanol, non-derivatized, GC-MS Spectrumsplash10-000i-9000000000-4babed528318afee1202Spectrum
GC-MS2-Diethylaminoethanol, non-derivatized, GC-MS Spectrumsplash10-000i-9000000000-419afeeab276c9a36e30Spectrum
Predicted GC-MS2-Diethylaminoethanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000i-9000000000-8635568927d2a02724b1Spectrum
Predicted GC-MS2-Diethylaminoethanol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-009i-9200000000-772be939fd33e13941f3Spectrum
Predicted GC-MS2-Diethylaminoethanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-1900000000-0d3d077e3c625a02f1332015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uxr-4900000000-0ff07e3595583a2fec8a2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00fr-9100000000-68f36287c0225874fcf42015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-4900000000-ad21c23f9f507797f9ba2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-9600000000-58b1e4dfbbe5b6ee32652015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-006x-9000000000-8bc79a57309fabe0e4892015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0uxr-1900000000-875cd6dae71978dc1f4f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0900000000-8ab050f625b59a8524552021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uk9-9500000000-191e1b59f0e0845c2eb92021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-8749507c5f3ff7c4c1e32021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kb-9500000000-0b41fe27133c03c813cb2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-154488c2ba6e0c06d07d2021-09-22View Spectrum
NMRNot Available
ChemSpider ID13842001
ChEMBL IDCHEMBL1183
KEGG Compound IDNot Available
Pubchem Compound ID7497
Pubchem Substance IDNot Available
ChEBI ID52153
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33971
CRC / DFC (Dictionary of Food Compounds) IDBGX64-F:HFB70-F
EAFUS ID886
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference