3D Mol Similar

Triethanolamine

: Iupac Name：2-[bis(2-hydroxyethyl)amino]ethanol; CAS No.: 102-71-6; Molecular Weight：149.19; Modify Date.: 2022-11-29 08:49; Introduction: Triethanolamine is a colorless oily liquid with the smell of ammonia. It is easy to absorb water and will turn into brown color when being exposed to the air and the light. At low temperature, it will become colorless or pale yellow cubic crystal. It is miscible with water, methanol and acetone. It is soluble in benzene, ether, slightly soluble in carbon tetrachloride, n-heptane. It is a kind of strong alkaline, combining with protons, can be used for condensation reaction. View more+

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1. Names and Identifiers

: 1.1 Name; Triethanolamine; 1.2 Synonyms; 2,2',2''-Nitrilotriethanol 2-[Bis-(2-hydroxy-ethyl)-amino]-ethanol Alkano Alkanolamine Alkanolamine 244 alkanolamine244 Daltogen EINECS 203-049-8 Ethanol, 2,2',2''-nitrilotri- Ethanol, 2,2',2''-nitrilotris- MFCD00002855; View all

1.3 CAS No.: 102-71-6

1.4 CID: 7618

1.5 EINECS(EC#): 203-049-8

1.6 Molecular Formula: C6H15NO3 (isomer)

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

1.8 InChIkey: GSEJCLTVZPLZKY-UHFFFAOYSA-N

1.9 Canonical Smiles: C(CO)N(CCO)CCO

1.10 Isomers Smiles: C(CO)N(CCO)CCO

2. Properties

2.1 Density: 1.1245

2.1 Melting point: 21 °C

2.1 Boiling point: 360 °C

2.1 Refractive index: n20/D 1.485(lit.)

2.1 Flash Point: 365 °F

2.2 Precise Quality: 149.10500

2.2 PSA: 63.93000

2.2 logP: -1.73470

2.2 Solubility: H2O: 1?M, clear, colorless

2.3 Viscosity: 590.5 cP at 25 deg C; 65.7 cP at 60 deg C

2.4 VaporDensity: 5.14 (vs air)

2.5 Appearance: Clear colorless to slightly yellow Oily Liquid

2.6 Storage: Hygroscopic. Light Sensitive. Store under Nitrogen. Ambient temperatures.

2.7 Autoignition Temperature: 324 deg C

2.8 Carcinogenicity: Results of carcinogenicitystudies have been controversial. Hoshino and Tanooka reported that triethanolamine in the diet of mice at levelsof 0.03% or 0.3% caused a significant increase in theoccurrence of tumors, both benign and malignant. Femalesshowed a 32% increase, mostly of thymic lymphomas. Theincrease of all other tumors, in both sexes, was 8.2%. Theyalso found that triethanolamine reacted with sodium nitriteto produce N-nitrosodiethanolamine and that the productcaused mutagenesis in bacteria. Maekawa et al.reported that no carcinogenic activity was found whengiven orally to rats in drinking water at concentrations of1% and 2% for 2 years. However, the dosage tofemales was halved after week 69 of treatment owing tonephrotoxicity. Histological examination of renal damagein treated animals revealed acceleration of chronicnephropathy, mineralization of the renal papilla, nodularhyperplasia of the pelvic mucosa, and pyelonephritis withor without papillary necrosis. Nephrotoxicity seemed toaffect life span adversely, especially in females. Tumorincidence and histology were the same in the treated groupas in controls.; View all

2.9 Chemical Properties: At room temperature, it appears as colorless transparent viscous liquid with hygroscopicity and ammonia smell. It is alkaline, being irritating. It has a melting point of 21.2 °C, the boiling point of 360 °C, a flash point of 193 ° C, the relative density (d420) 1.1242 and refractive index (nD20) of 1.4852. It is miscible with water, ethanol and acetone, slightly soluble in ether, benzene and carbon tetrachloride.

2.10 Color/Form: Clear colorless to slightly yellow

2.11 Contact Allergens: This emulsifying agent can be contained in many productssuch as cosmetics, topical medicines, metalworking cut-ting fluids, and color film developers. Traces may exist inother ethanolamines such as monoand diethanolamine.Contact allergy seems to be rarer than previously thought.

2.12 Decomposition: Hazardous decomposition products formed under fire conditions - Carbon oxides, nitrogen oxides (NOx).

2.13 Heat of Vaporization: 16.127 kcal/mol at boiling point

2.14 Odor: Slight ammonical odor

2.15 PH: pH = 10.5 (0.1 N aqueous solution); strong base

2.16 pKa: 7.8(at 25℃)

2.17 Water Solubility: Solubility in water: miscible

2.18 Spectral Properties: Index of refraction: 1.4852 @ 20 deg C
IR: 6371 (Coblentz Society Spectral Collection)
NMR: 7209 (Sadtler Research Laboratories Spectral Collection)
MASS: 4612 (NIST/EPA/MSDC Mass Spectral Database, 1990 version); 103 (Aldermaston, Eight Peak Index of Mass Spectra, UK)

2.19 Stability: Very hygroscopic turns brown on exposure to air and light.

2.20 StorageTemp: Store at RT.

2.21 Surface Tension: 0.0484 N/m at 20 deg C

3. Use and Manufacturing

3.1 Chemical Reactivity: Reactivity with Water No reaction; Reactivity with Common Materials: No reactions; Stability During Transport: Stable; Neutralizing Agents for Acids and Caustics: Dilute with water; Polymerization: Not pertinent; Inhibitor of Polymerization: Not pertinent.

3.2 Definition: ChEBI: A tertiary amino compound that is ammonia in which each of the hydrogens is substituted by a 2-hydroxyethyl group.

3.3 General Description: Triethanolamine is a colorless oily liquid with the smell of ammonia. It is easy to absorb water and will turn into brown color when being exposed to the air and the light. At low temperature, it will become colorless or pale yellow cubic crystal. It is miscible with water, methanol and acetone. It is soluble in benzene, ether, slightly soluble in carbon tetrachloride, n-heptane. It is a kind of strong alkaline, combining with protons, can be used for condensation reaction.

3.4 Potential Exposure: Monoethanolamine is widely used inindustry for scrubbing acid gases and in production ofdetergents and alkanolamide surfactants; to remove carbon dioxide and hydrogen from natural gas, to remove hydrogensulfide and carbonyl sulfide; as an alkaline conditioningagent; as an intermediate for soaps, detergents, dyes, andtextile agents. Diethanolamine is an absorbent for gases; asolubilizer for 2,4- dichlorophenoxyacetic acid (2,4-D); anda softener and emulsifier intermediate for detergents. It alsofinds use in the dye and textile industry. Triethanolamine isused as plasticizers, neutralizer for alkaline dispersions;lubricant additive; corrosion inhibitor; and in the manufacture of soaps, detergents, shampoos, shaving preparations;face and hand creams; cements, cutting oils, insecticides,surface active agents; waxes, polishes, and herbicides.

3.5 Produe Method: Triethanolamine is prepared commercially by the ammonolysis ofethylene oxide. The reaction yields a mixture of monoethanolamine,diethanolamine, and triethanolamine, which are separated toobtain the pure products.

3.6 Purification Methods: Shake the amine gently with Linde type 4A molecular sieves for 24hours, filter and fractionate it under a vacuum, and preferably in the presence of N2. Store it in dark stoppered bottles under N2 as it is hygroscopic, and turns brown in air and light. It has a strong ammoniacal odour (like diethanolamine). It is miscible with H2O, MeOH and Me2CO, and its solubilities at 25o in n-heptane, Et2O and *C6H6 are 0.4%, 1.6% and 4.2%, respectively. [See diethanolamine above, Beilstein 4 IV 1524.]

3.7 Shipping: UN2491 Ethanolamine or Ethanolamine solutions, Hazard class: 8; Labels: 8-Corrosive material.

3.8 Waste Disposal: Controlled incineration; incinerator equipped with a scrubber or thermal unit to reducenitrogen oxides emissions

4. Safety and Handling

4.1 Hazard Codes: Xi

4.1 Risk Statements: 36/37/38-36

4.1 Safety Statements: 26-39-36

4.1 Octanol/Water Partition Coefficient: log Kow = -1.00

4.2 Fire Hazard: Special Hazards of Combustion Products: Poisonous gases, such as NOx, may be produced

4.3 Other Preventative Measures: SRP: The scientific literature for the use of contact lenses in industry is conflicting. The benefit or detrimental effects of wearing contact lenses depend not only upon the substance, but also on factors including the form of the substance, characteristics and duration of the exposure, the uses of other eye protection equipment, and the hygiene of the lenses. However, there may be individual substances whose irritating or corrosive properties are such that the wearing of contact lenses would be harmful to the eye. In those specific cases, contact lenses should not be worn. In any event, the usual eye protection equipment should be worn even when contact lenses are in place.

4.4 Hazard Declaration: H315

4.4 Cleanup Methods: Overspread sufficient sodium bisulfate and sprinkle water. Drain into a sewer with abundant water.

4.5 DisposalMethods: SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational exposure or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in soil or water; effects on animal, aquatic, and plant life; and conformance with environmental and public health regulations.
(a) Dissolve in combustible solvent such as alcohols, etc. Burn in an open furnace by igniting from a safe distance with the utmost care or sprinkle into the fire chamber of the furnace with afterburner and scrubber. (b) Pour into a sodium bisulfate in a large evaporating dish. Sprinkle water and neutralize. ...
The following wastewater treatment technologies have been investigated for Triethylene glycol: Concentration process: Activated carbon.

4.6 RIDADR: NONH for all modes of transport

4.6 Fire Fighting Procedures: Wear goggles and self-contained breathing apparatus. Extinguish with dry chemical, alcohol foam, or carbon dioxide. Water may be ineffective on fire. Water or foam may cause frothing. Cool exposed containers with water.

4.7 FirePotential: Fire hazard: Combustible, when exposed to heat or flame.

4.8 Safety Profile: Moderately toxic byintraperitoneal route. Mildly toxic byingestion. Liver and kidney damage havebeen demonstrated in animals from chronicexposure. A human and experimental skinirritant. An eye irritant. Questionablecarcinogen with experimental carcinogenicdata. Combustible liquid when exposed toheat or flame; can react vigorously withoxidizing materials. To fight fire, use alcoholfoam, CO2, dry chemical. When heated todecomposition it emits toxic fumes of NOxand CN-.

4.9 Caution Statement: P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501

4.9 Formulations/Preparations: All the ethanolamines and isopropanolamines except monoisopropanolamine are available in low freezing grades, to provide liquid handling at room temperature. /Alkanolamines/
Commercial product contains up to 25% diethanolamine and up to 5% monoethanolamine. ... Grades: technical; regular; 98%; USP.
A FLAME RETARDANT FINISH FOR COTTON CONTAINS 3% TRIETHANOLAMINE
OPAQUE SUN SCREENS CONTAIN 0.5 wt% OF TRIETHANOLAMINE
A TYPICAL HAND, FACE AND BODY LOTION CONTAINS 0.80% TRIETHANOLAMINE
85%, 99%, NF industrial, Commercial grades (equiv wt 147-150), low-freeze grade.

4.10 Incompatibilities: Triethanolamine is a tertiary amine that contains hydroxy groups; itis capable of undergoing reactions typical of tertiary amines and alcohols. Triethanolamine will react with mineral acids to formcrystalline salts and esters. With the higher fatty acids, triethanolamineforms salts that are soluble in water and have characteristicsof soaps. Triethanolamine will also react with copper to formcomplex salts. Discoloration and precipitation can take place in thepresence of heavy metal salts.Triethanolamine can react with reagents such as thionyl chlorideto replace the hydroxy groups with halogens. The products of thesereactions are very toxic, resembling other nitrogen mustards.

4.11 WGK Germany: 1

4.11 RTECS: KL9275000

4.11 Protective Equipment and Clothing: Liquid may irritate eyes and skin.
Undiluted triethanolamine ... /is/ slightly to moderately irritating to the skin. A burn may result from prolonged and repeated contact.
Undiluted triethanolamine ... and concentrated solutions have an irritating action on the eyes, but only slight transient or no corneal injury would be expected.

4.12 Reactivities and Incompatibilities: ...Can react vigorously with oxidizing materials

4.13 Skin, Eye, and Respiratory Irritations: Liquid may irritate eyes and skin.
Undiluted triethanolamine ... /is/ slightly to moderately irritating to the skin. A burn may result from prolonged and repeated contact.
Undiluted triethanolamine ... and concentrated solutions have an irritating action on the eyes, but only slight transient or no corneal injury would be expected.

4.14 Safety: Hazard Codes of Triethanolamine (CAS NO.102-71-6):?Xi
Risk Statements: 36/37/38?
R36/37/38: Irritating to eyes, respiratory system and skin.
Safety Statements: 26-39-36
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S39: Wear eye / face protection.?
S36: Wear suitable protective clothing.
WGK Germany: 1

4.15 Sensitive: Air Sensitive & Hygroscopic

4.16 Specification: Clear, amber viscous liquid
Safety Statements:26-39-36
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
39:Wear eye/face protection
36:Wear suitable protective clothing

4.17 Toxicity: LD50 orally in Rabbit: > 5000 mg/kg LD50 dermal Rabbit > 2000 mg/kg

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)	No symbol.
Signal word	No signal word.
Hazard statement(s)	none
Precautionary statement(s)
Prevention	none
Response	none
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

View all

6. NMR Spectrum

13C NMR : in CDCl3

1H NMR : 90 MHz in CDCl3

1H NMR : in CDCl3

Predict 1H proton NMR

IR : liquid film

Raman : 4880 A,200 M,liquid

Mass

Mass spectrum (electron ionization)

7. Synthesis Route

102-71-6Total: 16 Synthesis Route

75-21-8 118 Suppliers

102-71-6 478 Suppliers

111-42-2 254 Suppliers

Literatures:
Bulletin des Societes Chimiques Belges, , vol. 56, p. 362 US1904013 , ; GB655580 , ;
Yield: null

75-21-8 118 Suppliers

102-71-6 478 Suppliers

141-43-5 275 Suppliers

111-42-2 254 Suppliers

Literatures:
J. Appl. Chem. USSR (Engl. Transl.), , vol. 56, # 9 p. 1966 - 1971,1833 - 1837
Yield: ~55%

75-21-8 118 Suppliers

102-71-6 478 Suppliers

141-43-5 275 Suppliers

107-15-3

111-40-0 110 Suppliers

111-42-2 254 Suppliers

Literatures:
WO2010/42168 A2, ; Page/Page column 26; 1/4 ;
Yield: null

View all

8. Precursor and Product

precursor:

2288-13-3

75-21-8

2097-18-9

7664-41-7

7732-18-5

107-21-1

7529-23-9

141-43-5

77612-09-0

product :

817-09-4

622-40-2

29167-65-5

4201-86-9

1733-93-3

7077-34-1

7601-53-8

283-56-7

108-01-0

25114-70-9

10022-55-6

2288-13-3

2097-18-9

2097-16-7

2097-17-8

88102-99-2

4917-74-2

637-39-8

1116-54-7

36712-66-0

10213-78-2

60160-06-7

21071-31-8

58418-99-8

124187-01-5

View all

9. Other Information

9.0 Storage features: Triethanolamine may turn brown on exposure to air and light.
The 85% grade of triethanolamine tends to stratify below 15℃;homegeneity can be restored by warming and mixing before use.

9.1 Usage: Protein purification reagent Triethanolamine acts as an organic additive in the grinding of cement clinker and as a complexing agent for aluminum ions in aqueous solutions. It is used as an emulsifier and a surfactant. It finds application in common products like dishwashing liquids, general cleaners, hand cleaners, shaving cream, metalworking fluids, liquid laundry detergents, paints and printing inks. It is used for the neutralization of fatty acids and adjusting buffer pH as well as utilized to dissolve oils. It acts as an effective complexing agent in electroless plating. Further, it is used in hair care products like hair dyes and wave sets.

9.2 Usage: Triethanolamine (TEA), an emulsifier, surfactant and capping agent, may be used to study its toxicity profile and mechanisms. TEA may be used in various drug delivery constructs to improve drug solubility. TEA may be used to cap CdTe nanoparticles.Triethanolamine is found are liquid laundry detergents, dishwashing liquids, general cleaners, hand cleaners, polishes, metalworking fluids, paints, shaving cream and printing inks. Triethanolamine is also used as organic additive in the grinding of cement clinker. TEA has also been used in photographic (silver halide) processing. It has been promoted as a useful alkali by amateur photographers.

10. Computational chemical data

Molecular Weight: 149.19g/mol
Molecular Formula: C₆H₁₅NO₃
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 149.10519334
Monoisotopic Mass: 149.10519334
Complexity: 55.7
Rotatable Bond Count: 6
Hydrogen Bond Donor Count: 3
Hydrogen Bond Acceptor Count: 4
Topological Polar Surface Area: 63.9
Heavy Atom Count: 10
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADccBiMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAACAAAAADhgAYAAAMAAgAAAAAAAAAAAAAAAAAAAAAIAAACEAAAAAAAAAAAAACQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

11. Question & Answer

What is Triethanolamine and what are its main applications? Sep 03 2023
Triethanolamine is an organic compound with the chemical formula C6H15NO3. It is a derivative of ethanolamine and is a colorless liquid with a refreshing aroma. It is also a compound that is easily so..
What is Triethanolamine? Aug 08 2023
Triethanolamine (TEA) is a common amine organic compound with the chemical formula C6H15NO3. It is a colorless to pale yellow, viscous liquid that is soluble in water at room temperature. Triethanolam..
What is Triethanolamine and its Applications? Jul 18 2023
Triethanolamine, with a molecular formula of C6H15NO3 and a molecular weight of 149.19 g/mol, is a commonly used organic compound. It is a colorless and transparent liquid with an ammonia-like and alc..
What are the effects of Triethanolamine on the skin? Jul 12 2023
Triethanolamine (TEA) is a commonly used chemical that finds wide applications in cosmetics, detergents, dyes, pesticides, and other fields. It is an organic amine with the chemical formula C6H15NO3 a..

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