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N-Butyldiethanolamine

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Name

N-Butyldiethanolamine

EINECS 203-055-0
CAS No. 102-79-4 Density 0.99 g/cm3
PSA 43.70000 LogP 0.07310
Solubility miscible with water Melting Point -70 °C(lit.)
Formula C8H19NO2 Boiling Point 279.054 °C at 760 mmHg
Molecular Weight 161.244 Flash Point 126.667 °C
Transport Information UN 2735 8/PG 2 Appearance colourless to light yellow liquid
Safety 26-36/37/39-45 Risk Codes 34-37
Molecular Structure Molecular Structure of 102-79-4 (2,2'-(Butylimino)diethanol) Hazard Symbols CorrosiveC
Synonyms

Ethanol,2,2'-(butylimino)di- (6CI,7CI,8CI);2,2'-(Butylimino)bis[ethanol];2,2'-(Butylimino)diethanol;3-Butyl-3-aza-1,5-pentanediol;BIDE;Bis(b-hydroxyethyl)butylamine;Butylbis(2-hydroxyethyl)amine;Butyldiethanolamine;Diethanol(n-butyl)amine;N,N-Bis(2-hydroxyethyl)butylamine;N-Butyl-2,2'-iminodiethanol;N-Butyl-N,N-bis(2-hydroxyethyl)amine;N-Butyl-N,N-bis(hydroxyethyl)amine;N-Butyldiethanolamine;N-Butyliminodiethanol;N-n-Butyldiethanolamine;NSC60214;

Article Data 19

N-Butyldiethanolamine Specification

The 2,2'-(Butylimino)diethanol, with the CAS registry number 102-79-4, has the IUPAC name of 2-[butyl(2-hydroxyethyl)amino]ethanol. This chemical is a kind of colourless to light yellow liquid and it is stable but incompatible with strong oxidizing agents.

The physical properties of this chemical are as below: (1)ACD/LogP: 0.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.94; (4)ACD/LogD (pH 7.4): -0.37; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 4.03; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 21.7; (13)Index of Refraction: 1.475; (14)Molar Refractivity: 45.9 cm3; (15)Molar Volume: 162.8 cm3; (16)Polarizability: 18.19×10-24 cm3; (17)Surface Tension: 40 dyne/cm; (18)Density: 0.99 g/cm3; (19)Flash Point: 126.7 °C; (20)Enthalpy of Vaporization: 60.09 kJ/mol; (21)Boiling Point: 279.1 °C at 760 mmHg; (22)Vapour Pressure: 0.000499 mmHg at 25°C; (23)Exact Mass: 161.141579; (24)MonoIsotopic Mass: 161.141579; (25)Topological Polar Surface Area: 43.7; (26)Heavy Atom Count: 11; (27)Complexity: 72.5.

The production method of this chemical: 2,2'-azanediyl-bis-ethanol could react with 1-bromo-butane to produce 2,2'-(Butylimino)diethanol. This reaction happens in the presence of the reagent of sodium carbonate.

The use of this chemical: 2,2'-(Butylimino)diethanol could react with 1,1-dimethoxy-2,5-dihydro-1H-silole to produce 9-butyl-6,12-dioxa-9-aza-5-sila-spiro[4.7]dodec-2-ene. This reaction could happen in the presence of the solvent of xylene with its yield of 75%.

When you are dealing with this chemical, you should be very careful. For being a kind of corrosive chemical, it may destroy living tissue on contact. And this chemical is irritating to respiratory system and then could causes burns. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. If in case of contact with eyes, rinse immediately with plenty of water and seek medical advice, and if in case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible).

In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: CCCCN(CCO)CCO
(2)InChI: InChI=1S/C8H19NO2/c1-2-3-4-9(5-7-10)6-8-11/h10-11H,2-8H2,1H3
(3)InChIKey: GVNHOISKXMSMPX-UHFFFAOYSA-N 

Below are the toxicity information of this chemical:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 oral 4250mg/kg (4250mg/kg)   AMA Archives of Industrial Hygiene and Occupational Medicine. Vol. 10, Pg. 61, 1954.

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