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Cas Database |
| Name |
1-Butoxy-4-eth-1-ynylbenzene |
EINECS | N/A |
| CAS No. | 79887-15-3 | Density | 1.97 g/cm3 |
| PSA | 9.23000 | LogP | 2.84680 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C12H14O | Boiling Point | 252.9 °C at 760 mmHg |
| Molecular Weight | 174.243 | Flash Point | 100.5 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | 24/25 | Risk Codes | N/A |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
(4-Butoxyphenyl)acetylene;1-Butoxy-4-ethynylbenzene;4-Butyloxyphenylacetylene;benzene, 1-butoxy-4-ethynyl-; |
Article Data | 9 |
1-Butoxy-4-eth-1-ynylbenzene Synthetic route
- 265653-38-1
1-butoxy-4-[(trimethylsilyl)ethynylene]benzene
- 79887-15-3
1-butoxy-4-ethynylbenzene
| Conditions | Yield |
|---|---|
| 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% |
| Conditions | Yield |
|---|---|
| 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 | Yield |
|---|---|
| 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; |
| Conditions | Yield |
|---|---|
| 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 | Yield |
|---|---|
| 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
- 79887-15-3
1-butoxy-4-ethynylbenzene
| Conditions | Yield |
|---|---|
| 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 | Yield |
|---|---|
| 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 |
| Conditions | Yield |
|---|---|
| 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 | Yield |
|---|---|
| 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 | Yield |
|---|---|
| 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 |
1-Butoxy-4-eth-1-ynylbenzene 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
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