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CAS No.: | 4079-68-9 |
---|---|
Name: | 1-Diethylamino-2-propyne |
Article Data: | 47 |
Molecular Structure: | |
Formula: | C7H13N |
Molecular Weight: | 111.187 |
Synonyms: | 2-Propynylamine,N,N-diethyl- (6CI,7CI,8CI);1-(Diethylamino)-2-propyne;3-(Diethylamino)-1-propyne;3-(Diethylamino)propyne;3-(N,N-Diethylamino)propyne;Diethylpropargylamine;Golpanol DEP;N,N-Diethyl-2-propyn-1-amine;N,N-Diethyl-2-propynylamine;N,N-Diethylpropargylamine;NSC 63868;Propargyldiethylamine;1-Diethylamino-2-propyne (DEP); |
EINECS: | 223-804-5 |
Density: | 0.822 g/cm3 |
Melting Point: | 157-161°C |
Boiling Point: | 135.4 °C at 760 mmHg |
Flash Point: | 27.5 °C |
Solubility: | Soluble in acid. Insoluble in water. |
Appearance: | colorless to yellowish transparent liquid |
Hazard Symbols: | F, Xn, C |
Risk Codes: | 11-21/22-34 |
Safety: | 26-36/37/39-45 |
Transport Information: | UN 2733 3/PG 2 |
PSA: | 3.24000 |
LogP: | 0.96140 |
Conditions | Yield |
---|---|
With potassium carbonate In toluene at 20℃; for 15h; | 94% |
In tetrahydrofuran at 20℃; for 2h; | 72.26% |
In diethyl ether | 71% |
Conditions | Yield |
---|---|
With sodium carbonate | 80% |
Ambient temperature; | 27% |
With ethanol; sodium carbonate |
Conditions | Yield |
---|---|
In water at 13 - 20℃; Addition; elimination; Heating; | A n/a B n/a C 32% |
Conditions | Yield |
---|---|
In water at 13 - 20℃; Addition; elimination; Heating; | A n/a B n/a C 30% |
Conditions | Yield |
---|---|
In water at 13 - 20℃; Addition; elimination; Heating; | A n/a B n/a C 29% |
N,N-diethyl-2-propynylamine
(E)-1-iodo-1-(4-butoxyphenyl)-3,3,3-trifluoropropene
(E)-4-(4-butoxyphenyl)-N,N-diethyl-6,6,6-trifluorohex-4-en-2-yl-1-amine
Conditions | Yield |
---|---|
With copper(l) iodide; triethylamine; tetrakis(triphenylphosphine) palladium(0) at 50℃; for 8h; Sonogashira reaction; | 98% |
N,N-diethyl-2-propynylamine
3-iodoandrosta-3,5-dien-17β-ol
Conditions | Yield |
---|---|
With copper(l) iodide; N,N,N,N,-tetramethylethylenediamine; potassium carbonate; triphenylphosphine In dimethyl sulfoxide at 100℃; Sonogashira Cross-Coupling; Inert atmosphere; | 97% |
N,N-diethyl-2-propynylamine
1-(4-methoxybenzyl)-1H-indole-2,3-dione
Conditions | Yield |
---|---|
With silver tetrafluoroborate; C46H34F6N3O2P; triethylamine In toluene at 30℃; Molecular sieve; Inert atmosphere; enantioselective reaction; | 97% |
N,N-diethyl-2-propynylamine
17β-hydroxy-17α-({4-[(diethylamino)methyl]-1H-1,2,3-triazol-1-yl}methyl)androst-4-en-3-one
Conditions | Yield |
---|---|
With copper(ll) sulfate pentahydrate; sodium L-ascorbate In tetrahydrofuran; water at 50℃; for 16h; | 96% |
Conditions | Yield |
---|---|
palladium diacetate; 5-tert-butyl-2-(2-diphenylphosphanyl-phenyl)oxazoline at 20℃; Addition; cross-coupling; | 95% |
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The N,N-Diethyl-2-propynylamine is an organic compound with the formula C7H13N. The IUPAC name of this chemical is N,N-diethylprop-2-yn-1-amine. With the CAS registry number 4079-68-9, it is also named as 2-Propyn-1-amine, N,N-diethyl-. In addition, this chemical is colorless to yellowish transparent liquid which is stable under normal temeprature and pressure. N,N-Diethyl-2-propynylamine is used as nickel plating leveling agent and brightener. When heated to decomposition it emits toxic fumes of NOx. Besides, it should be sealed in the container and stored in the ventilate and dry place.
The other characteristics of N,N-Diethyl-2-propynylamine can be summarized as: (1)ACD/LogP: 1.54; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.23; (4)ACD/LogD (pH 7.4): 0.37; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 11.22; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.446; (13)Molar Refractivity: 36.02 cm3; (14)Molar Volume: 135.1 cm3; (15)Polarizability: 14.28×10-24 cm3; (16)Surface Tension: 29.6 dyne/cm; (17)Enthalpy of Vaporization: 37.28 kJ/mol; (18)Vapour Pressure: 7.76 mmHg at 25°C; (19)Rotatable Bond Count: 3; (20)Exact Mass: 111.104799; (21)MonoIsotopic Mass: 111.104799; (22)Topological Polar Surface Area: 3.2; (23)Heavy Atom Count: 8; (24)Complexity: 83.8.
When you are using this chemical, please be cautious about it as the following:
It is highly flammable and can cause burns. It is also harmful by inhalation and in contact with skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
People can use the following data to convert to the molecule structure.
1. SMILES:C#CCN(CC)CC
2. InChI:InChI=1/C7H13N/c1-4-7-8(5-2)6-3/h1H,5-7H2,2-3H3
3. InChIKey:JZJXKEWVUBVOEH-UHFFFAOYAT
The following are the toxicity data which has been tested.
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
rabbit | LD50 | skin | 570uL/kg (0.57mL/kg) | Toxicology and Applied Pharmacology. Vol. 28, Pg. 313, 1974. | |
rat | LCLo | inhalation | 1000ppm/4H (1000ppm) | Toxicology and Applied Pharmacology. Vol. 28, Pg. 313, 1974. | |
rat | LD50 | oral | 1540uL/kg (1.54mL/kg) | Toxicology and Applied Pharmacology. Vol. 28, Pg. 313, 1974. |