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3,3-Diethoxypropionitrile

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Name

3,3-Diethoxypropionitrile

EINECS 217-988-6
CAS No. 2032-34-0 Density 0.951 g/cm3
PSA 42.25000 LogP 1.29918
Solubility N/A Melting Point 82-84 °C
Formula C7H13NO2 Boiling Point 235.17 °C at 760 mmHg
Molecular Weight 143.186 Flash Point 83.889 °C
Transport Information UN 3275 Appearance Clear yellow to brownish liquid
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 2032-34-0 (3,3-Diethoxypropionitrile) Hazard Symbols IrritantXi
Synonyms

Acetaldehyde,cyano-, diethyl acetal (6CI,7CI,8CI);Cyanoacetaldehyde diethylacetal;Malonaldehydenitrile diethyl acetal;

Article Data 13

3,3-Diethoxypropionitrile Synthetic route

288-14-2

ISOXAZOLE

64-67-5

diethyl sulfate

A

61310-53-0

3-ethoxyacrylonitrile

B

2032-34-0

3,3-bis(ethyloxy)propanenitrile

Conditions
ConditionsYield
With sodium hydroxide; ethanol
1070-71-9

propiolonitrile

141-52-6

sodium ethanolate

2032-34-0

3,3-bis(ethyloxy)propanenitrile

Conditions
ConditionsYield
With ethanol
61310-53-0

3-ethoxyacrylonitrile

141-52-6

sodium ethanolate

2032-34-0

3,3-bis(ethyloxy)propanenitrile

41365-74-6

3,3-diethoxypropionic amide

A

61310-53-0

3-ethoxyacrylonitrile

B

2032-34-0

3,3-bis(ethyloxy)propanenitrile

Conditions
ConditionsYield
With phosphorus pentoxide; triethylamine; benzene
151-50-8

potassium cyanide

2032-35-1

Bromoacetaldehyde diethyl acetal

2032-34-0

3,3-bis(ethyloxy)propanenitrile

Conditions
ConditionsYield
With ethanol; sodium iodide
141-52-6

sodium ethanolate

871-29-4, 3721-37-7, 3721-38-8

trans-β-chloroacrylonitrile

2032-34-0

3,3-bis(ethyloxy)propanenitrile

Conditions
ConditionsYield
In ethanol
2032-34-0

3,3-bis(ethyloxy)propanenitrile

1222172-49-7

methyl 5-acetamido-2-amino-4-ethoxybenzoate

1222172-50-0

methyl 5-acetamido-2-[(2-cyanovinyl)amino]-4-ethoxybenzoate

Conditions
ConditionsYield
Stage #1: 3,3-bis(ethyloxy)propanenitrile With water; trifluoroacetic acid at 20℃; for 12h;
Stage #2: methyl 5-acetamido-2-amino-4-ethoxybenzoate In ethyl acetate at 20℃; Product distribution / selectivity;
96%
2032-34-0

3,3-bis(ethyloxy)propanenitrile

1222172-51-1

ethyl 5-acetamido-2-amino-4-ethoxybenzoate

1222172-52-2

ethyl 2-[(2-cyanovinyl)amino]-4-ethoxy-5-acetylamidobenzoate

Conditions
ConditionsYield
Stage #1: 3,3-bis(ethyloxy)propanenitrile With water; trifluoroacetic acid at 20℃; for 9h;
Stage #2: ethyl 5-acetamido-2-amino-4-ethoxybenzoate In ethyl acetate at 20℃; for 12h;
90.6%
2032-34-0

3,3-bis(ethyloxy)propanenitrile

1260243-04-6, 6994-25-8

ethyl 5-amino-1H-pyrazole-4-carboxylate

ethyl 7-aminopyrazolo[1,5-a]pyrimidine-3-carboxylate

Conditions
ConditionsYield
With hydrogenchloride In 1,4-dioxane Reflux;88%
2032-34-0

3,3-bis(ethyloxy)propanenitrile

74-86-2

acetylene

91340-40-8

2-(2,2-diethoxyethyl)pyridine

Conditions
ConditionsYield
(η5-cyclopentadienyl)-η4-cycloocta-1,5-dienecobalt(I) In toluene at 25℃; for 4h; Irradiation;87%

3,3-Diethoxypropionitrile Specification

The Propanenitrile,3,3-diethoxy-, with the CAS registry number 2032-34-0, is also known as 1,1-Diethoxy-2-cyanoethane. It belongs to the product categories of C6 to C7; Cyanides/Nitriles; Nitrogen Compounds. Its EINECS registry number is 217-988-6. This chemical's molecular formula is C7H13NO2 and molecular weight is 143.18. What's more, both its IUPAC name and systematic name are the same which is called 3,3-Diethoxypropanenitrile. It should be stored in a cool, dry and well-ventilated place.

Physical properties about Propanenitrile,3,3-diethoxy- are: (1)ACD/LogP: 1.078; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.08; (4)ACD/LogD (pH 7.4): 1.08; (5)ACD/BCF (pH 5.5): 3.89; (6)ACD/BCF (pH 7.4): 3.89; (7)ACD/KOC (pH 5.5): 91.96; (8)ACD/KOC (pH 7.4): 91.96; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 42.25 Å2; (13)Index of Refraction: 1.417; (14)Molar Refractivity: 37.842 cm3; (15)Molar Volume: 150.567 cm3; (16)Polarizability: 15.002×10-24cm3; (17)Surface Tension: 31.133 dyne/cm; (18)Density: 0.951 g/cm3; (19)Flash Point: 83.889 °C; (20)Enthalpy of Vaporization: 47.193 kJ/mol; (21)Boiling Point: 235.17 °C at 760 mmHg; (22)Vapour Pressure: 0.051 mmHg at 25 °C.

Uses of Propanenitrile,3,3-diethoxy-: it is used to produce other chemicals. For example, it can react with 4-(4,5-dimethyl-1,3-dithiol-2-ylidene)but-2-enal to get 6-(4,5-dimethyl-[1,3]dithiol-2-ylidene)-2-formyl-hexa-2,4-dienenitrile. This reaction needs reagent NaOMe and solvent tetrahydrofuran at ambient temperature. The reaction time is 3 days. The yield is 69 %.

Propanenitrile,3,3-diethoxy- can react with 4-(4,5-dimethyl-1,3-dithiol-2-ylidene)but-2-enal to get 6-(4,5-dimethyl-[1,3]dithiol-2-ylidene)-2-formyl-hexa-2,4-dienenitrile.

When you are dealing with this chemical, you should be very careful. This chemical may cause inflammation to the skin or other mucous membranes. And it is irritating to eyes, respiratory system and skin. Therefore, you should wear suitable protective clothing. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: N#CCC(OCC)OCC
(2) InChI: InChI=1S/C7H13NO2/c1-3-9-7(5-6-8)10-4-2/h7H,3-5H2,1-2H3
(3) InChIKey: WBOXEOCWOCJQNK-UHFFFAOYSA-N

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