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76114-73-3

Basic Information
CAS No.: 76114-73-3
Name: Propargyl butylcarbamate
Article Data: 6
Molecular Structure:
Molecular Structure of 76114-73-3 (Propargyl butylcarbamate)
Formula: C8H13NO2
Molecular Weight: 155.197
Synonyms: Carbamicacid, butyl-, 2-propynyl ester (9CI);2-Propynyl butylcarbamate;N-Butylpropargyl carbamate;Propargyl butylcarbamate;
Density: 0.99 g/cm3
Boiling Point: 233.5 °C at 760 mmHg
Flash Point: 95 °C
PSA: 38.33000
LogP: 1.53680
Synthetic route
35718-08-2

propargyl chloroformate

109-73-9

N-butylamine

76114-73-3

butylcarbamic acid prop-2-ynyl ester

Conditions
ConditionsYield
With sodium hydrogencarbonate In dichloromethane97%
39078-72-3

S-methyl N-butylthiocarbamate

107-19-7

propargyl alcohol

76114-73-3

butylcarbamic acid prop-2-ynyl ester

Conditions
ConditionsYield
With triethylamine In toluene for 12h; Reflux;94%
109-73-9

N-butylamine

polymeric N-propargyloxycarbonyl-O-succinimide

polymeric N-propargyloxycarbonyl-O-succinimide

76114-73-3

butylcarbamic acid prop-2-ynyl ester

Conditions
ConditionsYield
In dichloromethane at 40℃; for 24h;76%
109-65-9

1-bromo-butane

107-19-7

propargyl alcohol

76114-73-3

butylcarbamic acid prop-2-ynyl ester

Conditions
ConditionsYield
With tetrabutylammomium bromide In acetonitrile53%
107-19-7

propargyl alcohol

73330-93-5

Methyl N-n-butylthiocarbamate

76114-73-3

butylcarbamic acid prop-2-ynyl ester

Conditions
ConditionsYield
Stage #1: Methyl N-n-butylthiocarbamate With pyridine; bis(trichloromethyl) carbonate In dichloromethane at -10℃;
Stage #2: propargyl alcohol In dichloromethane at -10 - 30℃; for 14h;
35%
107-19-7

propargyl alcohol

111-36-4

n-butyl isocyanide

76114-73-3

butylcarbamic acid prop-2-ynyl ester

Conditions
ConditionsYield
In tetrachloromethane at 70℃; for 3h;
622-79-7

benzyl azide

76114-73-3

butylcarbamic acid prop-2-ynyl ester

1313994-71-6

butyl-carbamic acid 1-benzyl-1H-[1,2,3]triazol-4-ylmethyl ester

Conditions
ConditionsYield
With (3-hydroxy-3-phenyl-2-propenedithioate S,S′)bis(triphenylphosphine-P)copper(I) In chloroform at 60℃; for 5h; Reagent/catalyst;95%
With C19H18N6O*Cu(1+)*I(1-) In dichloromethane at 20℃; for 24h;93%
With copper(ll) sulfate pentahydrate; D-glucose; sodium tartrate In methanol; water at 20℃; for 24h;70%
With iron-copper nanoparticles powder In methanol at 20℃; for 12h;64%
With copper(l) iodide; sodium hydroxide In methanol at 20℃; for 24h;43%
76114-73-3

butylcarbamic acid prop-2-ynyl ester

55406-53-6

3-iodo-2-propynyl butyl carbamate

Conditions
ConditionsYield
Stage #1: butylcarbamic acid prop-2-ynyl ester With sodium hydroxide; sodium hypochlorite; sodium iodide In water at 0 - 40℃; for 1.5h;
Stage #2: With acetic acid In water at 40℃; pH=6.9;
Stage #3: With sodium hydrogensulfite In water at 25 - 59℃; pH=6.6; Product distribution / selectivity;
93.2%
Stage #1: butylcarbamic acid prop-2-ynyl ester With sodium hydroxide; sodium hypochlorite; potassium iodide In water at 0 - 20℃; for 1.5h;
Stage #2: With acetic acid In water pH=6.9;
Stage #3: With sodium hydrogensulfite In water at 55 - 59℃; pH=6.6; Product distribution / selectivity;
93.5%
Stage #1: butylcarbamic acid prop-2-ynyl ester With sodium hydroxide; sodium hypochlorite; sodium iodide In water at 0 - 20℃; for 1.5h;
Stage #2: With acetic acid In water pH=6.9;
Stage #3: With sodium hydrogensulfite In water at 55 - 59℃; pH=6.6; Product distribution / selectivity;
93.2%
66172-16-5

4-azido-1,2-dichlorobenzene

76114-73-3

butylcarbamic acid prop-2-ynyl ester

1428739-57-4

butylcarbamic acid 1-(3,4-dichlorophenyl)-1,2,3-triazol-4-ylmethyl ester

Conditions
ConditionsYield
With (3-hydroxy-3-phenyl-2-propenedithioate S,S′)bis(triphenylphosphine-P)copper(I) In chloroform for 10h;93%
34583-63-6

rac-(tetrahydrofuran-2-yl)methyl 4-methylbenzenesulfonate

76114-73-3

butylcarbamic acid prop-2-ynyl ester

1322786-98-0

butylcarbamic acid 1-(tetrahydrofuran-2-ylmethyl)-1H-[1,2,3]triazol-4-ylmethyl ester

Conditions
ConditionsYield
Stage #1: rac-(tetrahydrofuran-2-yl)methyl 4-methylbenzenesulfonate With sodium azide In water; N,N-dimethyl-formamide at 80℃; for 4h;
Stage #2: butylcarbamic acid prop-2-ynyl ester With (3-hydroxy-3-phenyl-2-propenedithioate S,S′)bis(triphenylphosphine-P)copper(I) In methanol; water; N,N-dimethyl-formamide
73%
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  • Propargyl butylcarbamate

  • Casno:

    76114-73-3

    Propargyl butylcarbamate

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    76114-73-3

    N-butylcarbamic acid prop-2-ynyl ester

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  • Hot sales/Top quality 2-Propyn-1-yl butylcarbamate

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    Hot sales/Top quality 2-Propyn-1-yl butylcarbamate

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  • Propargyl butylcarbamate

  • Casno:

    76114-73-3

    Propargyl butylcarbamate

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  • Prop-2-yn-1-yl butylcarbamate76114-73-3

  • Casno:

    76114-73-3

    Prop-2-yn-1-yl butylcarbamate76114-73-3

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  • Butyl-2-propynyl Ester Carbamic Acid

  • Casno:

    76114-73-3

    Butyl-2-propynyl Ester Carbamic Acid

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  • Prop-2-yn-1-yl butylcarbamate

  • Casno:

    76114-73-3

    Prop-2-yn-1-yl butylcarbamate

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  • Propargyl butylcarbamate

  • Casno:

    76114-73-3

    Propargyl butylcarbamate

    Min.Order: 0

    FOB Price:  USD $ 0.0-0.0

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Specification

The Propargyl butylcarbamate, with CAS registry number 76114-73-3, belongs to the following product category: Pharmaceutical Intermediates. It has the systematic name of prop-2-yn-1-yl butylcarbamate. And its IUPAC name is prop-2-ynyl N-butylcarbamate. What's more, its classification code is TSCA Flag P [A commenced PMN (Premanufacture Notice) substance].

Physical properties of Propargyl butylcarbamate: (1)ACD/LogP: 1.86; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.86; (4)ACD/LogD (pH 7.4): 1.86; (5)ACD/BCF (pH 5.5): 15.35; (6)ACD/BCF (pH 7.4): 15.35; (7)ACD/KOC (pH 5.5): 245.82; (8)ACD/KOC (pH 7.4): 245.82; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 29.54 Å2; (13)Index of Refraction: 1.452; (14)Molar Refractivity: 42.3 cm3; (15)Molar Volume: 156.6 cm3; (16)Polarizability: 16.77×10-24cm3; (17)Surface Tension: 35.4 dyne/cm; (18)Enthalpy of Vaporization: 47.02 kJ/mol; (19)Vapour Pressure: 0.0558 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC#C)NCCCC
(2)InChI: InChI=1/C8H13NO2/c1-3-5-6-9-8(10)11-7-4-2/h2H,3,5-7H2,1H3,(H,9,10)
(3)InChIKey: JTDBXHIIVZZXDH-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C8H13NO2/c1-3-5-6-9-8(10)11-7-4-2/h2H,3,5-7H2,1H3,(H,9,10)
(5)Std. InChIKey: JTDBXHIIVZZXDH-UHFFFAOYSA-N