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79887-15-3

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Basic Information
CAS No.: 79887-15-3
Name: 1-Butoxy-4-eth-1-ynylbenzene
Article Data: 9
Molecular Structure:
Molecular Structure of 79887-15-3 (1-Butoxy-4-eth-1-ynylbenzene)
Formula: C12H14O
Molecular Weight: 174.243
Synonyms: (4-Butoxyphenyl)acetylene;1-Butoxy-4-ethynylbenzene;4-Butyloxyphenylacetylene;benzene, 1-butoxy-4-ethynyl-;
Density: 1.97 g/cm3
Boiling Point: 252.9 °C at 760 mmHg
Flash Point: 100.5 °C
Safety: 24/25
PSA: 9.23000
LogP: 2.84680
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Synthetic route
265653-38-1

1-butoxy-4-[(trimethylsilyl)ethynylene]benzene

79887-15-3

1-butoxy-4-ethynylbenzene

Conditions
ConditionsYield
With potassium fluoride In methanol at 20℃; for 46h;99%
With tetrabutyl ammonium fluoride In tetrahydrofuran; water at 20℃; under 633.813 Torr; for 0.5h;98%
With potassium carbonate In tetrahydrofuran; methanol at 20℃;90%
With potassium fluoride dihydrate In tetrahydrofuran; methanol at 20℃;69%
96693-04-8

1-(n-butoxy)-4-iodobenzene

70277-75-7

lithium acetylide

79887-15-3

1-butoxy-4-ethynylbenzene

Conditions
ConditionsYield
With tetrakis(triphenylphosphine) palladium(0); ethylenediamine; zinc(II) chloride In tetrahydrofuran Alkylation;
168832-34-6

4-(4-butoxy-phenyl)-2-methyl-but-3-yn-2-ol

79887-15-3

1-butoxy-4-ethynylbenzene

Conditions
ConditionsYield
With potassium hydroxide In toluene Heating;
With potassium hydroxide In toluene for 5h; Heating;
With potassium hydroxide In toluene Heating;
With sodium hydroxide In toluene for 3h; Reflux;
540-38-5

4-Iodophenol

anilinooxalyl azide

anilinooxalyl azide

79887-15-3

1-butoxy-4-ethynylbenzene

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: KOH / ethanol; H2O
2: triphenylphosphine; triethylamine / bis(triphenylphosphine) palladium dichloride; copper(I) iodide / tetrahydrofuran / 2 h / Heating
3: KOH / toluene / Heating
View Scheme
96693-04-8

1-(n-butoxy)-4-iodobenzene

79887-15-3

1-butoxy-4-ethynylbenzene

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: triphenylphosphine; triethylamine / bis(triphenylphosphine) palladium dichloride; copper(I) iodide / tetrahydrofuran / 2 h / Heating
2: KOH / toluene / Heating
View Scheme
Multi-step reaction with 2 steps
1: CuI; Et3N / Pd(PPh3)2Cl2 / 70 °C
2: KOH / toluene / Heating
View Scheme
Multi-step reaction with 2 steps
1: copper(l) iodide; tetrakis(triphenylphosphine) palladium(0); N-ethyl-N,N-diisopropylamine / tetrahydrofuran / 45 °C
2: potassium carbonate / tetrahydrofuran; methanol / 20 °C
View Scheme
Multi-step reaction with 2 steps
1: bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; triethylamine / 12 h / Reflux
2: sodium hydroxide / toluene / 3 h / Reflux
View Scheme
106-41-2

4-bromo-phenol

concentrated aqueous KOH-solution

concentrated aqueous KOH-solution

79887-15-3

1-butoxy-4-ethynylbenzene

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: EtONa / ethanol / 22 h / Heating
2: Pd(PPh3)4; CuI; Et3N / 4 h / Heating
3: KOH / toluene / 5 h / Heating
View Scheme
39969-57-8

1-bromo-4-butoxybenzene

79887-15-3

1-butoxy-4-ethynylbenzene

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: Pd(PPh3)4; CuI; Et3N / 4 h / Heating
2: KOH / toluene / 5 h / Heating
View Scheme
Multi-step reaction with 2 steps
1: copper(l) iodide; triphenylphosphine; triethylamine; bis-triphenylphosphine-palladium(II) chloride / toluene / 80 °C
2: potassium fluoride dihydrate / tetrahydrofuran; methanol / 20 °C
View Scheme
Multi-step reaction with 2 steps
1.1: bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide / 0.33 h / 60 °C / 633.81 Torr / Inert atmosphere
1.2: 60 °C / 633.81 Torr / Inert atmosphere
2.1: tetrabutyl ammonium fluoride / tetrahydrofuran; water / 0.5 h / 20 °C / 633.81 Torr
View Scheme
540-38-5

4-Iodophenol

PhSnCl3

PhSnCl3

79887-15-3

1-butoxy-4-ethynylbenzene

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: K2CO3 / acetone / Heating
2: CuI; Et3N / Pd(PPh3)2Cl2 / 70 °C
3: KOH / toluene / Heating
View Scheme
540-38-5

4-Iodophenol

79887-15-3

1-butoxy-4-ethynylbenzene

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: potassium carbonate / acetonitrile / Reflux
2: copper(l) iodide; tetrakis(triphenylphosphine) palladium(0); N-ethyl-N,N-diisopropylamine / tetrahydrofuran / 45 °C
3: potassium carbonate / tetrahydrofuran; methanol / 20 °C
View Scheme
Multi-step reaction with 3 steps
1: tetrakis(triphenylphosphine) palladium(0); triethylamine; copper(l) iodide / toluene / 24 h / 20 °C / Inert atmosphere; Schlenk technique
2: potassium carbonate / N,N-dimethyl-formamide / 4 h / 20 °C
3: potassium fluoride / methanol / 46 h / 20 °C
View Scheme
Multi-step reaction with 3 steps
1: potassium carbonate / N,N-dimethyl-formamide / 12 h / Reflux
2: bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; triethylamine / 12 h / Reflux
3: sodium hydroxide / toluene / 3 h / Reflux
View Scheme
88075-18-7

4-(2-(trimethylsilyl)ethynyl)phenol

79887-15-3

1-butoxy-4-ethynylbenzene

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: potassium carbonate / N,N-dimethyl-formamide / 4 h / 20 °C
2: potassium fluoride / methanol / 46 h / 20 °C
View Scheme
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Specification

The 1-Butoxy-4-eth-1-ynylbenzene, with the CAS registry number 79887-15-3, has the systematic name of 1-butoxy-4-ethynylbenzene. It belongs to the product categories of Phenyls & Phenyl-Het. What's more, while dealing with this chemical, you should avoid contacting with skin and eyes. And the molecular formula of the chemical is C12H14O.

The characteristics of 1-Butoxy-4-eth-1-ynylbenzene are as followings: (1)ACD/LogP: 3.91; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.91; (4)ACD/LogD (pH 7.4): 3.91; (5)ACD/BCF (pH 5.5): 551.01; (6)ACD/BCF (pH 7.4): 551.01; (7)ACD/KOC (pH 5.5): 3189.51; (8)ACD/KOC (pH 7.4): 3189.51; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 9.23 Å2; (13)Index of Refraction: 1.514; (14)Molar Refractivity: 54.07 cm3; (15)Molar Volume: 179.4 cm3; (16)Polarizability: 21.43×10-24cm3; (17)Surface Tension: 36.7 dyne/cm; (18)Density: 0.97 g/cm3; (19)Flash Point: 100.5 °C; (20)Enthalpy of Vaporization: 47.05 kJ/mol; (21)Boiling Point: 252.9 °C at 760 mmHg; (22)Vapour Pressure: 0.03 mmHg at 25°C. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O(c1ccc(C#C)cc1)CCCC
(2)InChI: InChI=1/C12H14O/c1-3-5-10-13-12-8-6-11(4-2)7-9-12/h2,6-9H,3,5,10H2,1H3
(3)InChIKey: JMLXBCSKFMMFGF-UHFFFAOYAI