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| CAS No.: | 2372-45-4 |
|---|---|
| Name: | Sodium butanolate |
| Molecular Structure: | |
|
|
|
| Formula: | C4H9NaO |
| Molecular Weight: | 96.1046 |
| Synonyms: | 1-Butanol,sodium salt (9CI);Butyl alcohol, sodium salt (8CI);Sodium butoxide (6CI,7CI);Sodium 1-butoxide;Sodium butylate;Sodium n-butoxide;Sodium n-butylate; |
| EINECS: | 219-144-2 |
| Density: | 0.874 g/cm3 |
| Melting Point: | -21 °C |
| Boiling Point: | 117.7 °C at 760 mmHg |
| Flash Point: | 35 °C |
| Appearance: | Colourless to pale yellow liquid |
| Risk Codes: | 10-22-34 |
| Safety: | 16-36/37/39-45 |
| Transport Information: | UN 2924 |
| PSA: | 23.06000 |
| LogP: | 1.21700 |
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- 60-29-7
diethyl ether
- 232269-26-0
1,2-dibutoxy-1,2-dichloro-ethene
A
- 1066-26-8
sodium acetylide
B
- 2372-45-4
sodium butanolate
| Conditions | Yield |
|---|---|
| With sodium | |
| With sodium Heating / reflux; | |
| With sodium |
| Conditions | Yield |
|---|---|
| With hydrogenchloride; sodium hydroxide; n-butyllithium; bromine; sodium In tetrahydrofuran; ice-water; hexane; dichloromethane; acetic acid; N,N-dimethyl-formamide |
- 688-74-4
boric acid tributyl ester
- 7646-69-7
sodium hydride
A
- 16940-66-2
sodium tetrahydroborate
B
- 2372-45-4
sodium butanolate
| Conditions | Yield |
|---|---|
| molar ratio of NaH : B(OCH3)3 = 4 : 1, at 225 - 275°C, in low-pressure autoclave; | |
| molar ratio of NaH : B(OCH3)3 = 4 : 1, at 225 - 275°C, in low-pressure autoclave; |
| Conditions | Yield |
|---|---|
| In chloroform; butan-1-ol | 100% |
- 2372-45-4
sodium butanolate
- 227617-16-5
ethyl 4-chloro-1-(4-methoxybenzyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
| Conditions | Yield |
|---|---|
| In butan-1-ol at 65℃; for 3h; | 100% |
- 2372-45-4
sodium butanolate
- 227617-16-5
ethyl 4-chloro-1-(4-methoxybenzyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
- 227617-17-6
4-Butoxy-1-[(4-methoxyphenyl)methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid
| Conditions | Yield |
|---|---|
| Stage #1: sodium butanolate; ethyl 4-chloro-1-(4-methoxybenzyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxylate In tetrahydrofuran; butan-1-ol at 20 - 65℃; for 3.83333h; Stage #2: With water In tetrahydrofuran; butan-1-ol at 60 - 65℃; for 3h; Stage #3: With potassium hydrogensulfate In water pH=1; | 100% |
| Conditions | Yield |
|---|---|
| With trichlorophosphate In butan-1-ol at 10 - 30℃; for 1.83333h; | 98% |
| With diethyl ether; trichlorophosphate; butan-1-ol at 0℃; |
| Conditions | Yield |
|---|---|
| In hexane; butan-1-ol byproducts: NaCl; Ar; a soln. of NaOC4H9 in butanol is added dropwise to a suspn. of FeCl3 in hexane; mixt. stirred for 30 min at 20°C, then for 30 min atthe boiling point; NaCl sepd. by centrifugation and extd. (boiling hexane); combined solns. evapd. (vac., 140°C); elem. anal.; | 98% |
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- Total:31 Page 1 of 1 1
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Specification
The IUPAC name of this chemical is sodium butan-1-olate. With the CAS registry number 2372-45-4, it is also named as 1-Butanol, sodium salt. It is used as pharmaceutical intermediate. Additionally, it is flammable, so people should keep it away from sources of ignition. And this chemical must be sealed in the container and avoided direct sunshine.
The other characteristics of Sodium butanolate can be summarized as: (1)ACD/LogP: 0.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.88; (4)ACD/LogD (pH 7.4): 0.88; (5)ACD/BCF (pH 5.5): 2.72; (6)ACD/BCF (pH 7.4): 2.72; (7)ACD/KOC (pH 5.5): 71.3; (8)ACD/KOC (pH 7.4): 71.3; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Flash Point: 35 °C; (13)Enthalpy of Vaporization: 43.29 kJ/mol; (14)Boiling Point: 117.7 °C at 760 mmHg; (15)Vapour Pressure: 8.52 mmHg at 25°C; (16)Rotatable Bond Count: 2; (17)Exact Mass: 96.05511; (18)MonoIsotopic Mass: 96.05511; (19)Topological Polar Surface Area: 23.1; (20)Heavy Atom Count: 6; (21)Complexity: 17.
When you are using this chemical, please be cautious about it as the following:
It is harmful if swallowed and can causes burns. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
People can use the following data to convert to the molecule structure.
1. SMILES:[Na+].[O-]CCCC
2. InChI:InChI=1/C4H9O.Na/c1-2-3-4-5;/h2-4H2,1H3;/q-1;+1
3. InChIKey:SYXYWTXQFUUWLP-UHFFFAOYAD