Record Information
Version1.0
Creation date2010-04-08 22:09:07 UTC
Update date2018-05-28 23:27:51 UTC
Primary IDFDB010410
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameTriethanolamine
DescriptionIt is used as a food additive .
CAS Number102-71-6
Structure
Thumb
Synonyms
SynonymSource
2,2',2''-NITRILOTRIETHANOLChEBI
2,2',2''-Nitrilotris(ethanol)ChEBI
H3TeaChEBI
N(CH2CH2OH)3ChEBI
Nitrilo-2,2',2''-triethanolChEBI
NitrilotriethanolChEBI
TEAChEBI
Tris(2-hydroxyethyl)amineChEBI
Tris(beta-hydroxyethyl)amineChEBI
TrolamineChEBI
MobisyKegg
Tris(b-hydroxyethyl)amineGenerator
Tris(β-hydroxyethyl)amineGenerator
2,2', 2''-NitrilotriethanolHMDB
2,2',2"-nitrilotriethanolHMDB
2,2',2''-Nitrilotri-ethanolHMDB
2,2',2''-Nitrilotris-ethanolHMDB
2,2',2''-NitrilotrisethanolHMDB
2,2',2''-Nitrilotris[ethanol]HMDB
2,2',2''-Trihydroxy-triethylamineHMDB
2,2',2''-TrihydroxytriethylamineHMDB
2,2',2'-NitrilotriethanolHMDB
2,2',2'-Nitrilotris-ethanolHMDB
2,2',2-NitrilotriethanolHMDB
2,2',2-Nitrilotris(ethanol)HMDB
2,2',2Quot -nitrilotriethanolHMDB
2,2'2''-Nitrilotris-ethanolHMDB
2,2,2-NitrilotriethanolHMDB
637-39-8 (Unspecified hydrochloride)HMDB
7376-31-0 (Unspecified sulfate salt)HMDB
7376-31-0 (Unspecified sulphate salt)HMDB
AlkanoHMDB
Alkanolamine 244HMDB
BTBHMDB
CerumenexHMDB
DaltogenHMDB
Ethanol, 2,2',2''-nitrilotris-, homopolymerHMDB
MobisylHMDB
Nitrilo-2,2',2quot -triethanolHMDB
Nitrilotris(ethanol)HMDB
Poly(triethanolamine) etherHMDB
Sodium isaHMDB
SterolamideHMDB
Sting-killHMDB
Tea (amino alcohol)HMDB
TEOAHMDB
Thiofaco T-35HMDB
Tri(hydroxyethyl)amineHMDB
Triaethanolamin-NGHMDB
TriethanolaminHMDB
Triethanolamin-NGHMDB
Triethanolamine condensate polymerHMDB
Triethanolamine homopolymerHMDB
TriethylolamineHMDB
TrihydroxyethylamineHMDB
TrihydroxytriethylamineHMDB
Tris(2-hydroxyethyl) amineHMDB
Tris(beta -hydroxyethyl)amineHMDB
Tris(hydroxyethyl)amineHMDB
TrolaHMDB
Trolamine (NF)HMDB
Triethanolamine acetateMeSH
Triethanolamine hydrochlorideMeSH
Triethanolamine iodohydrateMeSH
Triethanolamine sulfateMeSH
Triethanolamine citrateMeSH
Triethanolamine titanium saltMeSH
Triethanolamine citrate (1:1)MeSH
Triethanolamine maleateMeSH
Triethanolamine phosphateMeSH
Triethanolamine tartrate (1:1), (R-(r*,r*))-isomerMeSH
Triethanolammonium chlorideMeSH
Triethanolamine copper saltMeSH
Triethanolamine sulfate (2:1)MeSH
Triethanolamine sulfite (1:1)MeSH
2,2',2''-nitrilotri-ethanolHMDB
2,2',2''-Nitrilotriethanolbiospider
2,2',2''-nitrilotris-ethanolHMDB
2,2',2''-trihydroxy-triethylamineHMDB
2,2',2"-Nitrilotriethanolbiospider
2,2',2"-Nitrilotriethanolbiospider
2,2'2''-nitrilotris-ethanolHMDB
637-39-8 (unspecified hydrochloride)biospider
7376-31-0 (unspecified sulfate salt)biospider
Ethanol, 2,2', 2''-nitrilotris-biospider
Ethanol, 2,2',2'-nitrilotris-biospider
Ethanol, 2,2',2''-nitrilotri-biospider
Ethanol, 2,2',2''-nitrilotris-biospider
H3teabiospider
Mobisy (TN)biospider
Nitrilo-2,2',2"-triethanolbiospider
Triethylamine, 2,2',2''-trihydroxy-biospider
Tris(β-hydroxyethyl)aminebiospider
Tris(2-Hydroxyethyl) Aminebiospider
Predicted Properties
PropertyValueSource
Water Solubility497 g/LALOGPS
logP-1.4ALOGPS
logP-1.9ChemAxon
logS0.52ALOGPS
pKa (Strongest Acidic)15.12ChemAxon
pKa (Strongest Basic)8.44ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area63.93 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity38.86 m³·mol⁻¹ChemAxon
Polarizability16.38 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC6H15NO3
IUPAC name2-[bis(2-hydroxyethyl)amino]ethan-1-ol
InChI IdentifierInChI=1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2
InChI KeyGSEJCLTVZPLZKY-UHFFFAOYSA-N
Isomeric SMILESOCCN(CCO)CCO
Average Molecular Weight149.1882
Monoisotopic Molecular Weight149.105193351
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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting Point20.5 oC
Boiling PointNot Available
Experimental Water Solubility1000 mg/mLRIDDICK,JA et al. (1986)
Experimental logP-1.00HANSCH,C ET AL. (1995)
Experimental pKa7.76
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - GC-MS (3 TMS)splash10-03di-1970000000-1cdc1ba11e5a386f1352View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014i-9800000000-98de38ceda39aaf45b22View in MoNA
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-03di-1970000000-1cdc1ba11e5a386f1352View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-015j-8900000000-5fc1298b8ec2e7f10e7cView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-0ir0-6391000000-838d443b02ca677fd1e6View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0udi-0900000000-0c50692a60886d3a9842View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0ue9-3900000000-2610bf9e1d6b422b2581View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-00di-9100000000-ad4771662a2213681b1cView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-00dl-9000000000-3099cf0c685e5aa6736fView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-006w-9000000000-d387d0ee743aefe8efecView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0ue9-4900000000-a63f8f03a9f4f6fe4fd5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-ca2aa12d755f3b370137View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ue9-1900000000-2b587564dc84bdc0bc33View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01pa-9300000000-57766f4027077ecafb7eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-b274020e58b6ef8d982cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-1900000000-c82995f1eed61c2b1729View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fdo-9300000000-db20818734acbebe5241View in MoNA
MSMass Spectrum (Electron Ionization)splash10-066r-9400000000-4742c6b283ff3c63f5cfView in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID13835630
ChEMBL IDCHEMBL446061
KEGG Compound IDC06771
Pubchem Compound ID7618
Pubchem Substance IDNot Available
ChEBI ID28621
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32538
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID3730
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET ID211
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
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference