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1114-51-8

Basic Information
CAS No.: 1114-51-8
Name: N,N-Diethylpropionamide
Article Data: 33
Molecular Structure:
Molecular Structure of 1114-51-8 (N,N-Diethylpropionamide)
Formula: C7H15NO
Molecular Weight: 129.202
Synonyms: Propionamide,N,N-diethyl- (6CI,7CI,8CI);Diethylpropionamide;N,N-Diethylpropanamide;NSC 105;
Density: 0.87 g/cm3
Melting Point: -22oC
Boiling Point: 194.3 °C at 760 mmHg
Flash Point: 73.6 °C
Appearance: colorless clear liquid
Hazard Symbols: HarmfulXn
Risk Codes: 20/21/22
Safety: 36
PSA: 20.31000
LogP: 1.26480
Synthetic route
802294-64-0

propionic acid

109-89-7

diethylamine

1114-51-8

N,N-diethylpropanamide

Conditions
ConditionsYield
Stage #1: propionic acid With niobium pentachloride In dichloromethane
Stage #2: diethylamine In dichloromethane at 45 - 50℃; for 2.5h;
84%
With tetrachlorosilane; benzene
(i) 4-dimethylamino-but-3-yn-2-one, THF, (ii) /BRN= 605268/; Multistep reaction;
4231-35-0

methyl(diethylamino)acetylene

621-07-8

N,N-dibenzylhydroxylamine

A

1114-51-8

N,N-diethylpropanamide

B

100-52-7

benzaldehyde

C

100-46-9

benzylamine

Conditions
ConditionsYield
In tetrahydrofuran for 0.5h; Ambient temperature;A 80%
B 10%
C 7%
79-03-8

propionyl chloride

996-50-9

N,N-diethyl-1,1,1-trimethylsilanamine

1114-51-8

N,N-diethylpropanamide

Conditions
ConditionsYield
In hexane for 5h; Ambient temperature;71%
925-90-6

ethylmagnesium bromide

C17H37NOP(1+)*Cl(1-)

1114-51-8

N,N-diethylpropanamide

Conditions
ConditionsYield
With bis(triphenylphosphine)nickel(II) chloride In tetrahydrofuran at 20℃; for 2h;58%
3555-94-0

isocyanatoethene

4231-35-0

methyl(diethylamino)acetylene

A

1114-51-8

N,N-diethylpropanamide

B

82639-26-7

4-(diethylamino)-3-methyl-2-pyridinone

C

82639-27-8

2-(diethylamino)-3-methyl-4-pyridinone

D

82639-25-6

N-(ethenylcarbamoyl)-4-(diethylamino)-3-methyl-2-pyridinone

Conditions
ConditionsYield
In diethyl ether Mechanism; Product distribution; Ambient temperature; vinyl isothiocyanate, var. mol. ratio of Educts;A 15.5%
B 15.5%
C 42%
D 28.5%
In diethyl ether 1.) reflux, 2.) room temp., overnight;A 15.5%
B 42%
C 3.7%
D 28.5%
79-03-8

propionyl chloride

109-89-7

diethylamine

1114-51-8

N,N-diethylpropanamide

Conditions
ConditionsYield
With benzene
123-62-6

propionic acid anhydride

109-89-7

diethylamine

1114-51-8

N,N-diethylpropanamide

3553-80-8

ethyl N,N-diethylcarbamate

925-90-6

ethylmagnesium bromide

1114-51-8

N,N-diethylpropanamide

Conditions
ConditionsYield
In tetrahydrofuran
21954-69-8

diethyl-amidosulfurous acid methyl ester

802294-64-0

propionic acid

1114-51-8

N,N-diethylpropanamide

Conditions
ConditionsYield
With pyridine
74-85-1

ethene

201230-82-2

carbon monoxide

109-89-7

diethylamine

1114-51-8

N,N-diethylpropanamide

Conditions
ConditionsYield
With cobalt(II) formate at 250 - 380℃;
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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

The N,N-Diethylpropionamide is an organic compound with the formula C7H15NO. The IUPAC name of this chemical is N,N-diethylpropanamide. With the CAS registry number 1114-51-8, it is also named as Diethylamide of propionic acid. The product's categories are Amides; Carbonyl Compounds; Organic Building Blocks. Besides, it should be stored in a closed cool and dry place.

Physical properties about N,N-Diethylpropionamide are: (1)ACD/LogP: 0.85; (2)ACD/LogD (pH 5.5): 0.85; (3)ACD/LogD (pH 7.4): 0.85; (4)ACD/BCF (pH 5.5): 2.6; (5)ACD/BCF (pH 7.4): 2.6; (6)ACD/KOC (pH 5.5): 68.89; (7)ACD/KOC (pH 7.4): 68.89; (8)#H bond acceptors: 2 ; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 20.31 Å2; (11)Index of Refraction: 1.428; (12)Molar Refractivity: 38.22 cm3; (13)Molar Volume: 148.4 cm3; (14)Polarizability: 15.15×10-24cm3; (15)Surface Tension: 27.9 dyne/cm; (16)Density: 0.87 g/cm3; (17)Flash Point: 73.6 °C; (18)Enthalpy of Vaporization: 43.05 kJ/mol; (19)Boiling Point: 194.3 °C at 760 mmHg; (20)Vapour Pressure: 0.444 mmHg at 25°C.

Preparation: this chemical can be prepared by propionyl chloride and diethyl-trimethylsilanyl-amine. This reaction will need solvent hexane. The reaction time is 5 hours at ambient temperature. The yield is about 71%.



Uses of N,N-Diethylpropionamide: it can be used to produce diethyl-propyl-amine at temperature of 160 °C. It will need reagent H2, catalyst Rh6(CO)16, Re2(CO)10 and solvent 1,2-dimethoxy-ethane with reaction time of 36 hours. The yield is about 62%.

When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. When you are using it, wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(N(CC)CC)CC
(2)InChI: InChI=1/C7H15NO/c1-4-7(9)8(5-2)6-3/h4-6H2,1-3H3
(3)InChIKey: YKOQQFDCCBKROY-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C7H15NO/c1-4-7(9)8(5-2)6-3/h4-6H2,1-3H3
(5)Std. InChIKey: YKOQQFDCCBKROY-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 770mg/kg (770mg/kg) VASCULAR: BP LOWERING NOT CHARACTERIZED IN AUTONOMIC SECTION Dissertationes Pharmaceuticae et Pharmacologicae. Vol. 18, Pg. 245, 1966.