Record Information
Version1.0
Creation date2010-04-08 22:04:42 UTC
Update date2018-05-28 23:03:09 UTC
Primary IDFDB000769
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Aminoethanol
DescriptionIt is used in flume water for washing sugar beets prior to the slicing operation Ethanolamine is a toxic, flammable, corrosive, colorless, viscous liquid with an odor similar to that of ammonia. 2-Aminoethanol is found in many foods, some of which are coconut, angelica, leek, and garden tomato.
CAS Number141-43-5
Structure
Thumb
Synonyms
SynonymSource
1-Amino-2-hydroxyethaneChEBI
2-Amino-1-ethanolChEBI
2-Amino-ethanolChEBI
2-Aminoethan-1-olChEBI
2-Aminoethyl alcoholChEBI
2-HydroxyethylamineChEBI
AethanolaminChEBI
AminoethanolChEBI
beta-AminoethanolChEBI
beta-Aminoethyl alcoholChEBI
beta-EthanolamineChEBI
beta-HydroxyethylamineChEBI
ColamineChEBI
ETAChEBI
GlycinolChEBI
HeaChEBI
MEAChEBI
MONOETHANOLAMINEChEBI
b-AminoethanolGenerator
Β-aminoethanolGenerator
b-Aminoethyl alcoholGenerator
Β-aminoethyl alcoholGenerator
b-EthanolamineGenerator
Β-ethanolamineGenerator
b-HydroxyethylamineGenerator
Β-hydroxyethylamineGenerator
2-AminoethanolHMDB
2-EthanolamineHMDB
2-HydroxyethanamineHMDB
Envision conditioner PDD 9020HMDB
EthylolamineHMDB
H-GlycinolHMDB
MonoaethanolaminHMDB
OlamineHMDB
2 AminoethanolHMDB
β-Aminoethanolbiospider
β-Aminoethyl alcoholbiospider
β-Ethanolaminebiospider
β-Hydroxyethylaminebiospider
2-Amino ethanolbiospider
2-amino-EthanolChEBI
2-Aminoaethanolbiospider
Envision conditioner pdd 9020HMDB
Ethanolaminedb_source
Hydroxyethylaminebiospider
Monoethanolaminedb_source
β-aminoethanolGenerator
β-aminoethyl alcoholGenerator
β-ethanolamineGenerator
β-hydroxyethylamineGenerator
Predicted Properties
PropertyValueSource
Water Solubility849 g/LALOGPS
logP-1.5ALOGPS
logP-1.3ChemAxon
logS1.14ALOGPS
pKa (Strongest Acidic)15.61ChemAxon
pKa (Strongest Basic)9.55ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area46.25 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity16.21 m³·mol⁻¹ChemAxon
Polarizability6.63 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC2H7NO
IUPAC name2-aminoethan-1-ol
InChI IdentifierInChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2
InChI KeyHZAXFHJVJLSVMW-UHFFFAOYSA-N
Isomeric SMILESNCCO
Average Molecular Weight61.0831
Monoisotopic Molecular Weight61.052763851
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
  • 1,2-aminoalcohol
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Primary alcohol
  • Organooxygen compound
  • Primary aliphatic amine
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 39.33%; H 11.55%; N 22.93%; O 26.19%DFC
Melting PointMp 10.5°DFC
Boiling PointBp 171°DFC
Experimental Water Solubility1000 mg/mLRIDDICK,JA et al. (1986)
Experimental logP-1.31HANSCH,C ET AL. (1995)
Experimental pKapKa 9.47DFC
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd254 1.01DFC
Refractive Indexn20D 1.4539DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (3 TMS)splash10-00di-1900000000-b64e859a0bfc46cdfcbfView in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (3 TMS)splash10-00di-1900000000-384c99d021f0303a9d78View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)splash10-00di-1900000000-d731dd07c2dfa0287f5fView in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (3 TMS)splash10-00di-8900000000-ec4268b6041043d15437View in MoNA
GC-MSGC-MS Spectrum - GC-MS (3 TMS)splash10-00di-2900000000-02697b8ce238020537aaView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9000000000-7160c3fea0c0159e447aView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9000000000-2af16a98e43fadfa86a3View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-00di-1900000000-b64e859a0bfc46cdfcbfView in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-00di-1900000000-384c99d021f0303a9d78View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-00di-1900000000-d731dd07c2dfa0287f5fView in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-00di-8900000000-ec4268b6041043d15437View in MoNA
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-00di-2900000000-02697b8ce238020537aaView in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0fki-2900000000-37831b0ceb554ca4edd2View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9000000000-e06e8502ffb0d4113432View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-001i-9100000000-e2cbdef448451ceae424View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-03dl-9000000000-17dee0c07bf5cddb79ceView in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-03di-9000000000-04f4c1792f8ab4f4646fView in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-03di-9000000000-761836be8f1018081210View in MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI RMU-7M) , Positivesplash10-001i-9000000000-7160c3fea0c0159e447aView in MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI M-68) , Positivesplash10-001i-9000000000-2af16a98e43fadfa86a3View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positivesplash10-03di-9000000000-ae5b80bd3c5c11914ea6View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positivesplash10-0006-9000000000-6abb3d0944e188778c65View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positivesplash10-0007-9000000000-e477e52f411d933a30b7View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positivesplash10-0006-9000000000-d7979261a3716365d5aeView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positivesplash10-03di-9000000000-5c0261b2dcc6ae1291a1View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-03di-9000000000-ae5b80bd3c5c11914ea6View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0006-9000000000-6abb3d0944e188778c65View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0007-9000000000-e477e52f411d933a30b7View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0006-9000000000-d7979261a3716365d5aeView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-03di-9000000000-5c0261b2dcc6ae1291a1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-9000000000-9e6d219a7fbd8624cd6bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01ox-9000000000-fb9020ee9b301ec7766fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-a4ae359cfcc0245b4d19View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-9000000000-b6ed81bc049b8d3042f6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03dl-9000000000-78c77096ed599182b5bbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-f199cbf8312e0b466f1bView in MoNA
MSMass Spectrum (Electron Ionization)splash10-001i-9000000000-b8e7ed9f5ad724511431View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
2D NMR[1H,1H] 2D NMR SpectrumNot AvailableView in JSpectraViewer
2D NMR[1H,13C] 2D NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID13835336
ChEMBL IDCHEMBL104943
KEGG Compound IDC00189
Pubchem Compound ID700
Pubchem Substance IDNot Available
ChEBI ID16000
Phenol-Explorer IDNot Available
DrugBank IDDB03994
HMDB IDHMDB00149
CRC / DFC (Dictionary of Food Compounds) IDBGX64-F:BGX64-F
EAFUS ID2596
Dr. Duke IDCOLAMINE|ETHANOLAMINE
BIGG ID34189
KNApSAcK IDC00007279
HET IDETA
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDEthanolamine
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
Enzymes
NameGene NameUniProt ID
Phospholipase D2PLD2O14939
Choline/ethanolamine kinaseCHKBQ9Y259
Choline kinase alphaCHKAP35790
Phospholipase D3PLD3Q8IV08
Phospholipase D4PLD4Q96BZ4
Ethanolamine kinase 1ETNK1Q9HBU6
Phosphatidylserine synthase 1PTDSS1P48651
Fatty-acid amide hydrolase 1FAAHO00519
Phosphatidylserine synthase 2PTDSS2Q9BVG9
Ethanolamine kinase 2ETNK2Q9NVF9
Fatty-acid amide hydrolase 2FAAH2Q6GMR7
Pathways
NameSMPDB LinkKEGG Link
Phospholipid BiosynthesisSMP00025 map00564
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).