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1-Diethylamino-2-propyne
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Name

1-Diethylamino-2-propyne

 EINECS 223-804-5
CAS No. 4079-68-9 Density 0.822 g/cm3
PSA 3.24000 LogP 0.96140
Solubility Soluble in acid. Insoluble in water. Melting Point 157-161°C
Formula C7H13N Boiling Point 135.4 °C at 760 mmHg
Molecular Weight 111.187 Flash Point 27.5 °C
Transport Information UN 2733 3/PG 2 Appearance colorless to yellowish transparent liquid
Safety 26-36/37/39-45 Risk Codes 11-21/22-34
Molecular Structure Molecular Structure of 4079-68-9 (1-Diethylamino-2-propyne) Hazard Symbols FlammableF, HarmfulXn, CorrosiveC
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);

Article Data 47

1-Diethylamino-2-propyne Synthetic route

109-89-7

diethylamine

106-96-7

propargyl bromide

4079-68-9

N,N-diethyl-2-propynylamine

Conditions
ConditionsYield
With potassium carbonate In toluene at 20℃; for 15h;94%
In tetrahydrofuran at 20℃; for 2h;72.26%
In diethyl ether71%
624-65-7

2-propynyl chloride

109-89-7

diethylamine

4079-68-9

N,N-diethyl-2-propynylamine

Conditions
ConditionsYield
With sodium carbonate80%
Ambient temperature;27%
With ethanol; sodium carbonate
110-91-8

morpholine

Diethyl-pent-4-en-2-ynyl-prop-2-ynyl-ammonium; bromide

A

4079-68-9

N,N-diethyl-2-propynylamine

B

51034-07-2

4-pent-4-en-2-ynyl-morpholine

C

diethyl-(5-morpholin-4-yl-penta-2,3-dienyl)-amine

Conditions
ConditionsYield
In water at 13 - 20℃; Addition; elimination; Heating;A n/a
B n/a
C 32%
124-40-3

dimethyl amine

Diethyl-pent-4-en-2-ynyl-prop-2-ynyl-ammonium; bromide

A

4079-68-9

N,N-diethyl-2-propynylamine

B

2696-30-2

dimethyl(4-penten-2-ynyl)amine

C

N,N-diethyl-N',N'-dimethyl-penta-2,3-diene-1,5-diamine

Conditions
ConditionsYield
In water at 13 - 20℃; Addition; elimination; Heating;A n/a
B n/a
C 30%
110-89-4

piperidine

Diethyl-pent-4-en-2-ynyl-prop-2-ynyl-ammonium; bromide

A

4079-68-9

N,N-diethyl-2-propynylamine

B

51034-06-1

1-pent-4-en-2-ynyl-piperidine

C

diethyl-(5-piperidin-1-yl-penta-2,3-dienyl)-amine

Conditions
ConditionsYield
In water at 13 - 20℃; Addition; elimination; Heating;A n/a
B n/a
C 29%
4079-68-9

N,N-diethyl-2-propynylamine

1111072-24-2

(E)-1-iodo-1-(4-butoxyphenyl)-3,3,3-trifluoropropene

1111072-36-6

(E)-4-(4-butoxyphenyl)-N,N-diethyl-6,6,6-trifluorohex-4-en-2-yl-1-amine

Conditions
ConditionsYield
With copper(l) iodide; triethylamine; tetrakis(triphenylphosphine) palladium(0) at 50℃; for 8h; Sonogashira reaction;98%
4079-68-9

N,N-diethyl-2-propynylamine

1027346-42-4

3-iodoandrosta-3,5-dien-17β-ol

3-[3-(diethylamino)prop-1-yn-1-yl]androsta-3,5-dien-17β-ol

Conditions
ConditionsYield
With copper(l) iodide; N,N,N,N,-tetramethylethylenediamine; potassium carbonate; triphenylphosphine In dimethyl sulfoxide at 100℃; Sonogashira Cross-Coupling; Inert atmosphere;97%
4079-68-9

N,N-diethyl-2-propynylamine

31541-32-9

1-(4-methoxybenzyl)-1H-indole-2,3-dione

(R)-3-(3-(diethylamino)prop-1-yn-1-yl)-3-hydroxy-1-(4-methoxybenzyl)indolin-2-one

Conditions
ConditionsYield
With silver tetrafluoroborate; C46H34F6N3O2P; triethylamine In toluene at 30℃; Molecular sieve; Inert atmosphere; enantioselective reaction;97%
4079-68-9

N,N-diethyl-2-propynylamine

17α-(azidomethyl)-17β-hydroxyandrost-4-en-3-one

1610593-31-1

17β-hydroxy-17α-({4-[(diethylamino)methyl]-1H-1,2,3-triazol-1-yl}methyl)androst-4-en-3-one

Conditions
ConditionsYield
With copper(ll) sulfate pentahydrate; sodium L-ascorbate In tetrahydrofuran; water at 50℃; for 16h;96%
4079-68-9

N,N-diethyl-2-propynylamine

4341-76-8

Ethyl 2-butynoate

(E)-6-Diethylamino-3-methyl-hex-2-en-4-ynoic acid ethyl ester

Conditions
ConditionsYield
palladium diacetate; 5-tert-butyl-2-(2-diphenylphosphanyl-phenyl)oxazoline at 20℃; Addition; cross-coupling;95%

1-Diethylamino-2-propyne Consensus Reports

Reported in EPA TSCA Inventory.

1-Diethylamino-2-propyne Specification

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.

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