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| CAS No.: | 542-52-9 |
|---|---|
| Name: | DIBUTYL CARBONATE |
| Article Data: | 100 |
| Molecular Structure: | |
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| Formula: | C9H18O3 |
| Molecular Weight: | 174.24 |
| Synonyms: | Di-n-butylcarbonate;Dibutyl carbonate;NSC 8462; |
| EINECS: | 208-816-0 |
| Density: | 0.932 g/cm3 |
| Melting Point: | < 25 °C |
| Boiling Point: | 207.2 °C at 760 mmHg |
| Flash Point: | 76 °C |
| Appearance: | liquid |
| PSA: | 35.53000 |
| LogP: | 2.73980 |
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| Conditions | Yield |
|---|---|
| 1,1,3,3-tetra-n-butyl-1,3-di(n-butyloxy)-distanoxane; di-n-butyl-di(n-butyloxy)tin at 120℃; for 4h; Industry scale; Autoclave; | 99% |
| Stage #1: butan-1-ol; 1,1,3,3-tetra-n-butyl-1,3-di(n-butyloxy)-distanoxane; di-n-butyl-di(n-butyloxy)tin In water at 160℃; under 1125.11 Torr; Industry scale; Stage #2: carbon dioxide; 1,1,3,3-tetra-n-butyl-1,3-di(n-butyloxy)-distanoxane; di-n-butyl-di(n-butyloxy)tin In water at 120℃; under 30003 Torr; for 600h; Autoclave; Industry scale; | 99% |
| With 2-Cyanopyridine; cerium(IV) oxide at 119.84℃; under 37503.8 Torr; for 24h; Autoclave; | 87% |
| Conditions | Yield |
|---|---|
| at 120℃; for 4h; Autoclave; | 99% |
| at 180℃; under 90009 Torr; for 1h; Autoclave; | 55.2% |
| at 120℃; for 4h; Autoclave; Industry scale; | |
| 1,1,3,3-tetra-n-butyl-1,3-di(n-butyloxy)-distanoxane at 120℃; under 30003 Torr; for 4h; Industry scale; Autoclave; | |
| In neat (no solvent) at 180℃; under 90009 Torr; for 1h; Pressure; | 62 %Chromat. |
| Conditions | Yield |
|---|---|
| Heating; | A 96% B n/a |
| Conditions | Yield |
|---|---|
| Heating; | 96% |
| Conditions | Yield |
|---|---|
| With nickel diacetate; triphenylphosphine at 110 - 170℃; for 20h; | 95% |
| With zinc(II) oxide at 223.84℃; for 7h; Catalytic behavior; Reagent/catalyst; Temperature; Autoclave; | 36.2 %Chromat. |
| Conditions | Yield |
|---|---|
| With sodium methylate In neat (no solvent) at 60℃; for 1h; Catalytic behavior; Temperature; Reagent/catalyst; Inert atmosphere; | A 58% B 90% |
| With sodium methylate at 60℃; for 1h; Reagent/catalyst; Temperature; Inert atmosphere; | A 71 %Chromat. B n/a |
| Conditions | Yield |
|---|---|
| In N,N-dimethyl-formamide at 190℃; under 1125.11 Torr; for 70h; Temperature; Pressure; Solvent; | 89.4% |
| Conditions | Yield |
|---|---|
| With MgZn1.7Al hydrotalcite calcined at 450°C at 230℃; under 15001.5 Torr; for 4h; Catalytic behavior; Autoclave; | A 9% B 85% |
| With MgZn1.7Al hydrotalcite calcined at 450°C at 200℃; under 15001.5 Torr; for 4h; Catalytic behavior; Time; Autoclave; | A 63% B 22% |
| calcined Yb(NO3)3.6H2O at 180℃; under 6460.43 Torr; for 6h; Inert atmosphere; Autoclave; | A 12.8% B 43.1% |
| With di(n-butyl)tin oxide In diphenylether at 170 - 200℃; for 8h; |
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A
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B
- 542-52-9
Dibutyl carbonate
| Conditions | Yield |
|---|---|
| In N,N-dimethyl-formamide; butan-1-ol at 0 - 20℃; for 0.333333h; | A 31% B 82% |
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A
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di-n-butyloxymethane
B
- 542-52-9
Dibutyl carbonate
| Conditions | Yield |
|---|---|
| In N,N-dimethyl-formamide; butan-1-ol at 0 - 20℃; for 0.333333h; | A 35% B 75% |
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Specification
The Carbonic acid, dibutyl ester, with the CAS registry number 542-52-9, is also known as Di-n-butylcarbonate. It belongs to the product category of Carbonates. Its EINECS number is 208-816-0. This chemical's molecular formula is C9H18O3 and molecular weight is 174.24. What's more, its systematic name is dibutyl carbonate.
Physical properties of Carbonic acid, dibutyl ester are: (1)ACD/LogP: 3.34; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.34; (4)ACD/LogD (pH 7.4): 3.34; (5)ACD/BCF (pH 5.5): 201.79; (6)ACD/BCF (pH 7.4): 201.79; (7)ACD/KOC (pH 5.5): 1554.03; (8)ACD/KOC (pH 7.4): 1554.03; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.419; (14)Molar Refractivity: 47.26 cm3; (15)Molar Volume: 186.9 cm3; (16)Polarizability: 18.73×10-24cm3; (17)Surface Tension: 29.2 dyne/cm; (18)Density: 0.932 g/cm3; (19)Flash Point: 76 °C; (20)Enthalpy of Vaporization: 44.34 kJ/mol; (21)Boiling Point: 207.2 °C at 760 mmHg; (22)Vapour Pressure: 0.228 mmHg at 25°C.
Preparation: this chemical can be prepared by 1-bromo-butane and Potassium carbonate at the temperature of 100 °C. This reaction will need solvent dimethylformamide and catalyst 5 mol percent hexabutyldistannoxane ((Bu3Sn)2O) with the reaction time of 10 hours. The yield is about 51%.
Uses of Carbonic acid, dibutyl ester: it can be used to produce O-Butyl-N-methyl-carbamat at the temperature of 150 °C. It will need reagent 5 percent K-silica gel with the reaction time of 8 hours. The yield is about 80%.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCCCC)OCCCC
(2)Std. InChI: InChI=1S/C9H18O3/c1-3-5-7-11-9(10)12-8-6-4-2/h3-8H2,1-2H3
(3)Std. InChIKey: QLVWOKQMDLQXNN-UHFFFAOYSA-N