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CAS No.: | 4559-86-8 |
---|---|
Name: | Tetrabutylurea |
Article Data: | 22 |
Molecular Structure: | |
Formula: | C17H36N2O |
Molecular Weight: | 284.486 |
Synonyms: | Urea,1,1,3,3-tetrabutyl- (6CI,7CI);Urea, tetrabutyl- (8CI,9CI);1,1,3,3-Tetrabutylurea;NSC 3892; |
EINECS: | 224-929-8 |
Density: | 0.886 g/cm3 |
Melting Point: | <-50oC |
Boiling Point: | 379.8 °C at 760 mmHg |
Flash Point: | 132 °C |
Solubility: | 4.3mg/L at 20℃ |
Safety: | 22-24/25 |
PSA: | 23.55000 |
LogP: | 4.91080 |
Tetrabutyl-selenourea
N,N,N',N'-Tetrabutylurea
Conditions | Yield |
---|---|
With 3-chloro-benzenecarboperoxoic acid In dichloromethane at 0℃; for 3h; | 100% |
Conditions | Yield |
---|---|
In water at 0 - 5℃; for 2h; Temperature; | 92.4% |
Conditions | Yield |
---|---|
With sodium methylate In methanol at 30 - 60℃; for 5h; Temperature; Solvent; Reagent/catalyst; Reflux; | 90.9% |
Conditions | Yield |
---|---|
With sodium hydroxide In H20 at 75 - 85℃; for 5.75 - 7h; pH=10 - 11; Product distribution / selectivity; | 88% |
With potassium carbonate | |
With potassium carbonate In benzene |
Conditions | Yield |
---|---|
Stage #1: carbon dioxide; dibutylamine In dimethyl sulfoxide at 20℃; Stage #2: dibutylamine With triphenylphosphine; diethylazodicarboxylate In dimethyl sulfoxide at 20℃; for 3h; chemoselective reaction; | 84% |
With potassium hydroxide at 149.84℃; under 60006 Torr; for 10h; Autoclave; | 36.7% |
Stage #1: carbon dioxide; dibutylamine With 1,8-dimethylaminonaphthalene In tetrahydrofuran at 20℃; under 750.075 Torr; for 1h; Stage #2: dibutylamine In tetrahydrofuran; tetrachloromethane at 60℃; for 23h; Further stages.; | 99 % Spectr. |
diethylamine
A
N,N-diethyl-1,1,1-trifluoromethanesulfonamide
B
N,N,N',N'-Tetrabutylurea
C
diethylammonium trifluoromethanesulfonate
Conditions | Yield |
---|---|
In chloroform at 4℃; for 72h; | A 55% B 74% C n/a |
carbon monoxide
dibutylamine
A
N,N,N',N'-Tetrabutylurea
B
N,N,N',N'-Tetrabutyl-2-oxo-malonamide
C
N,N-dibutylglyoxylamide hemihydrate
Conditions | Yield |
---|---|
Yield given. Multistep reaction. Yields of byproduct given; |
N-phenylacetoacetamide
dibutylamine
A
N,N,N',N'-Tetrabutylurea
B
1,1'-dibutyl-3-phenylurea
Conditions | Yield |
---|---|
With zeolite HSZ-360 at 180℃; for 3h; Condensation; |
diisopropylamine
B
N,N,N',N'-Tetrabutylurea
C
diisopropylammonium trifluoromethanesulfonate
Conditions | Yield |
---|---|
In chloroform at 4℃; for 72h; |
Conditions | Yield |
---|---|
In chloroform at 4℃; for 72h; |
The Tetrabutylurea, with the CAS registry number 4559-86-8, is also known as Urea, 1,1,3,3-tetrabutyl-. It belongs to the product category of Phosgene Derivatives. Its EINECS registry number is 224-929-8. This chemical's molecular formula is C17H36N2O and molecular weight is 284.48054. Its IUPAC name is called Tetrabutylurea. This chemical's classification code is Reproductive Effect. When you are using this chemical, please be cautious about it. You should not breathe its dust. What's more, you must avoid contact with skin and eyes. Tetrabutylurea is mainly used as solvents in production of hydrogen peroxide via AQ reaction. It also can be used as the products instead of trioctyl phosphate.
Physical properties of Tetrabutylurea: (1)ACD/LogP: 6.57; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.57; (4)ACD/LogD (pH 7.4): 6.57; (5)ACD/BCF (pH 5.5): 57585.23; (6)ACD/BCF (pH 7.4): 57585.3; (7)ACD/KOC (pH 5.5): 88922.63; (8)ACD/KOC (pH 7.4): 88922.73; (9)#H bond acceptors: 3; (10)#Freely Rotating Bonds: 12; (11)Index of Refraction: 1.462; (12)Molar Refractivity: 88.27 cm3; (13)Molar Volume: 320.7 cm3; (14)Surface Tension: 32.3 dyne/cm; (15)Density: 0.886 g/cm3; (16)Flash Point: 132 °C; (17)Enthalpy of Vaporization: 62.79 kJ/mol; (18)Boiling Point: 379.8 °C at 760 mmHg; (19)Vapour Pressure: 5.7E-06 mmHg at 25°C.
Preparation of Tetrabutylurea: this chemical can be prepared by carbonochloridic acid ethyl ester and Dibutyl-lithiumamid. This reaction will need solvent tetrahydrofuran. The reaction time is 1 day at ambient temperature. The yield is about 30%.
Uses of Tetrabutylurea: it can be used to produce N,N,N'N'-Tetrabutylchloroamidinium chloride at temperature of 80 °C. This reaction will need reagent COCl2 with reaction time of 2 hours. The yield is about 83%.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCN(CCCC)C(=O)N(CCCC)CCCC
(2)InChI: InChI=1S/C17H36N2O/c1-5-9-13-18(14-10-6-2)17(20)19(15-11-7-3)16-12-8-4/h5-16H2,1-4H3
(3)InChIKey: SNDGLCYYBKJSOT-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
rat | LCLo | inhalation | 700mg/m3/4H (700mg/m3) | Food and Chemical Toxicology. Vol. 25, Pg. 173, 1987. | |
rat | LD50 | oral | 17gm/kg (17000mg/kg) | Food and Chemical Toxicology. Vol. 25, Pg. 173, 1987. |