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CAS No.: | 57597-62-3 |
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Name: | 3,3-Dimethoxypropanenitrile |
Article Data: | 14 |
Molecular Structure: | |
Formula: | C5H9NO2 |
Molecular Weight: | 115.132 |
Synonyms: | Acetaldehyde,cyano-, dimethyl acetal (6CI,7CI);1-Cyano-2,2-dimethoxyethane;2-Cyano-1,1-dimethoxyethane;3,3-Dimethoxypropanenitrile;3,3-Dimethoxypropionitrile;Cyanoacetaldehyde dimethyl acetal;b,b-Dimethoxypropionitrile; |
EINECS: | 260-842-1 |
Density: | 0.979 g/cm3 |
Boiling Point: | 187.2 °C at 760 mmHg |
Flash Point: | 86.7 °C |
Appearance: | clear colorless to light yellow liquid |
Hazard Symbols: | Xn |
Risk Codes: | 20/21/22 |
Safety: | 23-26-28-37/39 |
PSA: | 42.25000 |
LogP: | 0.51898 |
Conditions | Yield |
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With sodium methylate for 0.25h; | 100% |
Conditions | Yield |
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With methanesulfonic acid; Pd(OAc)2 on carbon; Pd(OAc)2 on carbon - molybdovanadophosphate; oxygen at 60℃; under 760.051 Torr; for 20h; Oxidation; Addition; | 96% |
With palladium on activated charcoal; oxygen; copper dichloride under 7500.75 Torr; for 8h; Heating; | 30% |
With carbon dioxide; oxygen; palladium dichloride at 50℃; under 105011 Torr; for 15h; | 77.1 % Chromat. |
N-(2-Cyano-1-methoxy-ethyl)-N-cyclohexyl-acetamide
3,3-dimethoxypropionitrile
Conditions | Yield |
---|---|
With toluene-4-sulfonic acid In methanol for 2.5h; Heating; | 10% |
Conditions | Yield |
---|---|
With methanol |
sodium methylate
trans-β-chloroacrylonitrile
3,3-dimethoxypropionitrile
Conditions | Yield |
---|---|
In ethanol |
Conditions | Yield |
---|---|
With toluene-4-sulfonic acid In methanol; dichloromethane at 50℃; for 2h; | 3.9 g |
acrylonitrile
3,3-dimethoxypropionitrile
Conditions | Yield |
---|---|
palladium(II) chloride In methanol |
methanol
acrylonitrile
A
3-Methoxypropionitrile
B
3,3-dimethoxypropionitrile
Conditions | Yield |
---|---|
With carbon dioxide; oxygen; copper dichloride; palladium dichloride at 57℃; under 97507.8 Torr; for 12h; | A 10.7 % Chromat. B 87.5 % Chromat. |
3,3-dimethoxypropionitrile
3-(2,6-dichloro-4-trifluoromethylphenylhydrazono)propionitrile
Conditions | Yield |
---|---|
In tetrachloromethane; water at 75℃; for 10h; | 98% |
3,3-dimethoxypropionitrile
1-methyl-4-nitrobenzene
1-(2-nitrophenyl)-4,4-dimethoxy-2-butanone
Conditions | Yield |
---|---|
With piperidine at 110℃; for 4h; Reagent/catalyst; | 95.8% |
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The cas register number of 3,3-Dimethoxypropanenitrile is 57597-62-3. It also can be called as Propanenitrile,3,3-dimethoxy- and the IUPAC Name about this chemical is 3,3-dimethoxypropanenitrile. It belongs to the following product categories, such as API intermediates, C1 to C5, Cyanides/Nitriles, Nitrogen Compounds and so on.
Physical properties about 3,3-Dimethoxypropanenitrile are: (1)ACD/LogP: 0.04; (2)ACD/LogD (pH 5.5): 0.04; (3)ACD/LogD (pH 7.4): 0.04; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 25.11; (7)ACD/KOC (pH 7.4): 25.11; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 42.25Å2; (11)Index of Refraction: 1.401; (12)Molar Refractivity: 28.57 cm3; (13)Molar Volume: 117.5 cm3; (14)Polarizability: 11.32x10-24cm3; (15)Surface Tension: 30.4 dyne/cm; (16)Enthalpy of Vaporization: 42.34 kJ/mol; (17)Vapour Pressure: 0.639 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation, in contact with skin and if swallowed. When you are using it, wear suitable gloves and eye/face protection, and also not breathe vapour. After contact with skin, wash immediately with plenty of soap-suds. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: COC(CC#N)OC
(2)InChI: InChI=1S/C5H9NO2/c1-7-5(8-2)3-4-6/h5H,3H2,1-2H3
(3)InChIKey: JYHSJQNYYLGMEI-UHFFFAOYSA-N