Structural search and advanced query search is temporarily unavailable. We are working to fix this issue. Thank you for your support and patience.

Record Information

Version

2.0

Creation Date

2012-08-03 15:09:33 -0600

Update Date

2015-06-03 17:21:26 -0600

Secondary Accession Numbers

ECMDB21411

Identification

Name:

Triethanolamine

Description

Triethanolamine, often abbreviated as TEA, is an organic compound that is both a tertiary amine and a triol. A triol is a molecule with three alcohol groups. Like other amines, triethanolamine is a strong base. Triethanolamine can also be abbreviated as TEOA, which can help to distinguish it from triethylamine. It is a colourless compound although samples may appear yellow because of impurities.

Structure

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

Synonyms:

-triethanol
2,2', 2''-Nitrilotriethanol
2,2',2''-Nitrilotri-Ethanol
2,2',2''-Nitrilotriethanol
2,2',2''-Nitrilotris(ethanol)
2,2',2''-Nitrilotris-Ethanol
2,2',2''-Nitrilotris[ethanol]
2,2',2''-Trihydroxy-Triethylamine
2,2',2-Nitrilotris(ethanol)
2,2'2''-Nitrilotris-Ethanol
Daltogen
H3tea
N(CH2CH2OH)3
Nitrilo-2,2',2"
Nitrilo-2,2',2''-triethanol
Nitrilotriethanol
Salicylate triethanolamine
Salicylate trolamine
Salicylic acid triethanolamine
Salicylic acid trolamine
Sterolamide
Sting-Kill
TEA
Tea (amino alcohol)
Teoa
Thiofaco T-35
Tri(hydroxyethyl)amine
Triaethanolamin-NG
Triethanolamin
Triethanolamine
Triethylolamine
Trihydroxyethylamine
Trihydroxytriethylamine
Tris(2-hydroxyethyl)amine
Tris(b-hydroxyethyl)amine
Tris(beta-hydroxyethyl)amine
Tris(β-hydroxyethyl)amine
Trola
Trolamine
Trolamine salicylate
Trolamine salicylic acid
{2,2',2''-Nitrilotris[ethanol]}

Chemical Formula:

C₆H₁₅NO₃

Weight:

Average: 149.1882
Monoisotopic: 149.105193351

InChI Key:

GSEJCLTVZPLZKY-UHFFFAOYSA-N

InChI:

InChI=1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2

CAS number:

102-71-6

IUPAC Name:

2-[bis(2-hydroxyethyl)amino]ethan-1-ol

Traditional IUPAC Name:

triethanolamine

SMILES:

OCCN(CCO)CCO

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:28621 )
amino alcohol (CHEBI:28621 )

Physical Properties

State:

Liquid

Charge:

Melting point:

20.5 °C

Experimental Properties:

Property	Value	Source
Water Solubility:	1000 mg/mL	PhysProp
LogP:	-1.00	PhysProp

Predicted Properties

Property	Value	Source
Water Solubility	497 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-1.9	ChemAxon
logS	0.52	ALOGPS
pKa (Strongest Acidic)	15.12	ChemAxon
pKa (Strongest Basic)	8.44	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	63.93 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	38.86 m³·mol⁻¹	ChemAxon
Polarizability	16.38 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Biological Properties

Cellular Locations:

Cytoplasm

Reactions:

SMPDB Pathways:

Not Available

KEGG Pathways:

Not Available

EcoCyc Pathways:

Not Available

Concentrations

Concentration	Strain	Media	Growth Status	Growth System	Temperature	Details
61± 0 uM	BW25113	48 mM Na2HPO4, 22 mM KH2PO4, 10 mM NaCl, 45 mM (NH4)2SO4, supplemented with 1 mM MgSO4, 1 mg/l thiamine·HCl, 5.6 mg/l CaCl2, 8 mg/l FeCl3, 1 mg/l MnCl2·4H2O, 1.7 mg/l ZnCl2, 0.43 mg/l CuCl2·2H2O, 0.6 mg/l CoCl2·2H2O and 0.6 mg/l Na2MoO4·2H2O. 4 g/L Gluco	Stationary Phase, glucose limited	Bioreactor, pH controlled, O2 and CO2 controlled, dilution rate: 0.2/h	37 oC	PMID: 17379776

Find out more about how we convert literature concentrations.

Spectra

Spectra:

Spectrum Type	Description	Splash Key
GC-MS	GC-MS Spectrum - GC-MS (3 TMS)	splash10-03di-1970000000-1cdc1ba11e5a386f1352	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-014i-9800000000-98de38ceda39aaf45b22	View in MoNA
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-03di-1970000000-1cdc1ba11e5a386f1352	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-015j-8900000000-5fc1298b8ec2e7f10e7c	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-0ir0-6391000000-838d443b02ca677fd1e6	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0udi-0900000000-0c50692a60886d3a9842	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0ue9-3900000000-2610bf9e1d6b422b2581	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-00di-9100000000-ad4771662a2213681b1c	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-00dl-9000000000-3099cf0c685e5aa6736f	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-006w-9000000000-d387d0ee743aefe8efec	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0ue9-4900000000-a63f8f03a9f4f6fe4fd5	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-006w-9000000000-91c4f38d178bece0a215	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0005-9000000000-1ec559c373553cf9e682	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0006-9000000000-d753303481ced16e9306	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 0V, Positive	splash10-0udi-0900000000-1261e0cc2f3543cd4145	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-1900000000-f63e326d732966e5f5cc	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 0V, Positive	splash10-0udi-0900000000-8775afda0458474bd80c	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-0050f6f0702985876af3	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-006w-9000000000-2f6d85672905dba735bd	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-00dr-9200000000-5d9dbc3748ba56547377	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-2900000000-b8d1e629bb99e801b6c3	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-ca2aa12d755f3b370137	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ue9-1900000000-2b587564dc84bdc0bc33	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01pa-9300000000-57766f4027077ecafb7e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-b274020e58b6ef8d982c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-1900000000-c82995f1eed61c2b1729	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fdo-9300000000-db20818734acbebe5241	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0900000000-67c8bd04b17ea1ae5dcf	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ue9-1900000000-3fdb5cb1f4f838e493be	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9100000000-497aac774da51dfe8d7b	View in MoNA
MS	Mass Spectrum (Electron Ionization)	splash10-066r-9400000000-4742c6b283ff3c63f5cf	View in MoNA
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer

References

References:

Ishii, N., Nakahigashi, K., Baba, T., Robert, M., Soga, T., Kanai, A., Hirasawa, T., Naba, M., Hirai, K., Hoque, A., Ho, P. Y., Kakazu, Y., Sugawara, K., Igarashi, S., Harada, S., Masuda, T., Sugiyama, N., Togashi, T., Hasegawa, M., Takai, Y., Yugi, K., Arakawa, K., Iwata, N., Toya, Y., Nakayama, Y., Nishioka, T., Shimizu, K., Mori, H., Tomita, M. (2007). "Multiple high-throughput analyses monitor the response of E. coli to perturbations." Science 316:593-597. Pubmed: 17379776

Synthesis Reference:

Not Available

Material Safety Data Sheet (MSDS)

Not Available

Links

External Links:

Resource	Link
CHEBI ID	28621
HMDB ID	HMDB0032538
Pubchem Compound ID	7618
Kegg ID	C06771
ChemSpider ID	13835630
Wikipedia	Triethanolamine
BioCyc ID	Not Available
Ligand Expo	211

Structural search and advanced query search is temporarily unavailable. We are working to fix this issue. Thank you for your support and patience.

Triethanolamine (M2MDB001806)

Structure for #<Compound:0xaf62ef58>