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Cas Database |
| Name |
3-Oxobutanenitrile |
EINECS | 219-590-8 |
| CAS No. | 2469-99-0 | Density | 0.976g/cm3 |
| PSA | 40.86000 | LogP | 0.48908 |
| Solubility | Slightly soluble in water. | Melting Point |
N/A |
| Formula | C4H5NO | Boiling Point | 123.5°C at 760 mmHg |
| Molecular Weight | 83.0898 | Flash Point | 28.5°C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
Acetoacetonitrile(7CI,8CI);3-Oxobutanenitrile;3-Oxobutyronitrile;Acetylacetonitrile;Cyanoacetone;a-Cyanoacetone; |
Article Data | 64 |
3-Oxobutanenitrile Synthetic route
| Conditions | Yield |
|---|---|
| at 300℃; for 1h; Temperature; | 89% |
| Conditions | Yield |
|---|---|
| With n-butyllithium; diisopropylamine In tetrahydrofuran; hexane at -78 - 20℃; for 2h; Reagent/catalyst; Inert atmosphere; | 87% |
| With sodium amide; benzene | |
| With sodium |
| Conditions | Yield |
|---|---|
| With n-butyllithium; diisopropylamine In tetrahydrofuran; hexane at -78 - 20℃; for 2h; Reagent/catalyst; Inert atmosphere; | 85% |
| With potassium 2-methylbutan-2-olate In tetrahydrofuran; toluene at 0 - 20℃; Inert atmosphere; | 81% |
| With potassium tert-butylate In tetrahydrofuran at 20℃; | |
| With potassium 2-methylbutan-2-olate In tetrahydrofuran; toluene at 0 - 20℃; for 78h; |
- 81056-48-6
3-Amino-3-butennitril
- 2469-99-0
Cyanoaceton
| Conditions | Yield |
|---|---|
| With hydrogenchloride; water In water at 80℃; for 2h; | 76% |
| With hydrogenchloride 1.) 15 min, 2.) O(CH2CH3)2, 3 d; Yield given. Multistep reaction; |
- 24068-54-0
3-acetyl-5-methylisoxazole
- 2469-99-0
Cyanoaceton
| Conditions | Yield |
|---|---|
| With methanol; sodium for 5h; Heating; | 75% |
| With sodium methylate In methanol at 20℃; |
- 5765-44-6
5-methylisoxazole
- 78191-00-1
N-Methoxy-N-methylacetamide
A
- 2469-99-0
Cyanoaceton
B
- 115706-49-5
3,5-dioxohexanenitrile
| Conditions | Yield |
|---|---|
| With lithium diisopropyl amide In tetrahydrofuran at 0℃; for 1.25h; | A 7% B 73% |
| Conditions | Yield |
|---|---|
| With sodium hydroxide; iron pentacarbonyl; tetra(n-butyl)ammonium hydrogensulfate In dichloromethane at 10℃; under 10 Torr; | 65% |
| Conditions | Yield |
|---|---|
| With hydrogenchloride In water at 80℃; for 3h; | 53% |
| With hydrogenchloride | |
| With hydrogenchloride In diethyl ether at 0℃; |
| Conditions | Yield |
|---|---|
| With hydrogenchloride In water at 80℃; for 3h; Inert atmosphere; | 49% |
| With hydrogenchloride; water at 80℃; for 3h; | 48% |
| Conditions | Yield |
|---|---|
| With hydrogenchloride; water at 80℃; for 3h; | 48% |
3-Oxobutanenitrile Specification
The 3-Oxobutanenitrile with the cas number 2469-99-0 is also called a-Cyanoacetone. Its EINECS registry number is 219-590-8. The molecular formula of this chemical is C4H5NO. This chemical is a kind of organics. It should be stored in dry and cool environment.
Properties Computed from Structure: (1)XLogP3-AA -0.2 ; (2)H-Bond Donor: 0; (3)H-Bond Acceptor: 2; (4)Rotatable Bond Count: 1; (5)Tautomer Count: 3; (6)Exact Mass: 83.037114; (7)MonoIsotopic Mass: 83.037114; (8)Topological Polar Surface Area: 40.9; (9)Heavy Atom Count: 6; (10)Formal Charge: 0; (11)Complexity: 97.4; (12)Isotope Atom Count: 0; (13)Defined Atom StereoCenter Count: 0; (14)Undefined Atom StereoCenter Count: 0; (15)Defined Bond StereoCenter Count: 0; (16)Undefined Bond StereoCenter Count: 0; (17)Covalently-Bonded Unit Count: 1.
You can still convert the following datas into molecular structure:
(1)SMILES: N#CCC(=O)C
(2)InChI: InChI=1/C4H5NO/c1-4(6)2-3-5/h2H2,1H3
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