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CAS No.: | 1114-51-8 |
---|---|
Name: | N,N-Diethylpropionamide |
Article Data: | 33 |
Molecular Structure: | |
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: | Xn |
Risk Codes: | 20/21/22 |
Safety: | 36 |
PSA: | 20.31000 |
LogP: | 1.26480 |
Conditions | Yield |
---|---|
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; |
methyl(diethylamino)acetylene
N,N-dibenzylhydroxylamine
A
N,N-diethylpropanamide
B
benzaldehyde
C
benzylamine
Conditions | Yield |
---|---|
In tetrahydrofuran for 0.5h; Ambient temperature; | A 80% B 10% C 7% |
propionyl chloride
N,N-diethyl-1,1,1-trimethylsilanamine
N,N-diethylpropanamide
Conditions | Yield |
---|---|
In hexane for 5h; Ambient temperature; | 71% |
Conditions | Yield |
---|---|
With bis(triphenylphosphine)nickel(II) chloride In tetrahydrofuran at 20℃; for 2h; | 58% |
isocyanatoethene
methyl(diethylamino)acetylene
A
N,N-diethylpropanamide
B
4-(diethylamino)-3-methyl-2-pyridinone
C
2-(diethylamino)-3-methyl-4-pyridinone
D
N-(ethenylcarbamoyl)-4-(diethylamino)-3-methyl-2-pyridinone
Conditions | Yield |
---|---|
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% |
Conditions | Yield |
---|---|
With benzene |
Conditions | Yield |
---|---|
In tetrahydrofuran |
diethyl-amidosulfurous acid methyl ester
propionic acid
N,N-diethylpropanamide
Conditions | Yield |
---|---|
With pyridine |
Conditions | Yield |
---|---|
With cobalt(II) formate at 250 - 380℃; |
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Reported in EPA TSCA Inventory.
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. |