Cas no 79887-09-5 (1-butyl-4-ethynylbenzene)

1-butyl-4-ethynylbenzene structure
1-butyl-4-ethynylbenzene structure
Product Name:1-butyl-4-ethynylbenzene
CAS No:79887-09-5
MF:C12H14
MW:158.239563465118
MDL:MFCD00173885
CID:60143
PubChem ID:2775132
Update Time:2024-10-27

1-butyl-4-ethynylbenzene Chemical and Physical Properties

Names and Identifiers

    • 4-Butylphenylacetylene
    • 1-Butyl-4-ethynylbenzene
    • 1-Butyl-4-eth-1-ynylbenzene
    • EN300-298703
    • 4-n-Butylphenylacetylene
    • MFCD00173885
    • 1-Butyl-4-ethynylbenzene, 95%
    • B2301
    • Benzene, 1-butyl-4-ethynyl-
    • 1-butyl-4-ethynyl-benzene
    • P-BUTYLPHENYLACETYLENE
    • A839778
    • FT-0687691
    • J-504476
    • SY018460
    • (p-butylphenyl)acetylene
    • AM20060732
    • ZVWWYEHVIRMJIE-UHFFFAOYSA-N
    • AKOS005146062
    • CS-W016197
    • 79887-09-5
    • DS-14234
    • 1-Butyl-4-eth1-ynylbenzene
    • 1-n-butyl-4-ethynylbenzene
    • FT-0607561
    • DTXSID40379404
    • 1-eth-1-ynyl-4-butylbenzene
    • 1-Butyl-4-ethynylbenzene (ACI)
    • 1-Butyl-4-ethynlbenzene
    • 1-Ethynyl-4-butylbenzene
    • DB-009025
    • 1-butyl-4-ethynylbenzene
    • MDL： MFCD00173885
    • Inchi： 1S/C12H14/c1-3-5-6-12-9-7-11(4-2)8-10-12/h2,7-10H,3,5-6H2,1H3
    • InChI Key： ZVWWYEHVIRMJIE-UHFFFAOYSA-N
    • SMILES： C#CC1C=CC(CCCC)=CC=1

Computed Properties

  • Exact Mass: 158.11000
  • Monoisotopic Mass: 158.11
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 0
  • Heavy Atom Count: 12
  • Rotatable Bond Count: 4
  • Complexity: 152
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Surface Charge: 0
  • Tautomer Count: nothing
  • XLogP3: 4
  • Topological Polar Surface Area: 0A^2

Experimental Properties

  • Color/Form: Liquid
  • Density: 0.906?g/mL?at 25?°C(lit.)
  • Melting Point: No data available
  • Boiling Point: 70-71°C at 3 mmHg
  • Flash Point: Fahrenheit: 213.8 ° f < br / > Celsius: 101 ° C < br / >
  • Refractive Index: n20/D 1.527(lit.)
  • PSA: 0.00000
  • LogP: 3.01050
  • Solubility: Not determined

1-butyl-4-ethynylbenzene Security Information

  • Symbol: GHS07
  • Prompt：warning
  • Signal Word：Warning
  • Hazard Statement： H315,H319,H335
  • Warning Statement： P261,P305+P351+P338
  • Hazardous Material transportation number：NONH for all modes of transport
  • WGK Germany：3
  • Hazard Category Code： 36/37/38
  • Safety Instruction： S26-S36-S37/39-S36/37/39
  • Hazardous Material Identification： Xi
  • Risk Phrases：R36/37/38
  • Storage Condition：0-10°C

1-butyl-4-ethynylbenzene Customs Data

  • HS CODE：2902909090
  • Customs Data：

    China Customs Code:

    2902909090

    Overview:

    2902909090. Other aromatic hydrocarbons. VAT:17.0%. Tax refund rate:9.0%. Regulatory conditions:nothing. MFN tariff:2.0%. general tariff:30.0%

    Declaration elements:

    Product Name, component content

    Summary:

    2902909090 other aromatic hydrocarbons.Supervision conditions:None.VAT:17.0%.Tax rebate rate:9.0%.MFN tariff:2.0%.General tariff:30.0%

1-butyl-4-ethynylbenzene Pricemore >>

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1-butyl-4-ethynylbenzene Production Method

Production Method 1

Reaction Conditions
1.1 Reagents: Potassium carbonate Solvents: Methanol ;  4 h, rt
Reference
Synthesis of substituted helicenes by Ir-catalyzed annulative coupling of biarylcarboxylic acid chlorides with alkynes
Kamikawa, Ken; et al, Bulletin of the Chemical Society of Japan, 2018, 91(7), 1069-1074

Production Method 2

Reaction Conditions
1.1 Reagents: Triethylamine Catalysts: Cuprous iodide ,  Tetrakis(triphenylphosphine)palladium ;  rt; 21 h, 90 °C
1.2 Reagents: Potassium carbonate Solvents: Methanol ;  3 h, rt
Reference
Reaction Selectivity in On-Surface Chemistry by Surface Coverage Control-Alkyne Dimerization versus Alkyne Trimerization
Klaasen, Henning; et al, Chemistry - A European Journal, 2018, 24(57), 15303-15308

Production Method 3

Reaction Conditions
1.1 Reagents: Bromine Catalysts: Carbon tetrachloride
2.1 Reagents: Potassium hydroxide Solvents: Ethanol ;  reflux
Reference
Synthesis and property of liquid crystal compounds: trans-cyclohexyltolan-type with lateral fluorines
Wang, Xiao-Wei; et al, Yingyong Huaxue, 2004, 21(3), 281-285

Production Method 4

Reaction Conditions
1.1 Reagents: p-Toluenesulfonic acid
2.1 Reagents: Bromine Catalysts: Carbon tetrachloride
3.1 Reagents: Potassium hydroxide Solvents: Ethanol ;  reflux
Reference
Synthesis and property of liquid crystal compounds: trans-cyclohexyltolan-type with lateral fluorines
Wang, Xiao-Wei; et al, Yingyong Huaxue, 2004, 21(3), 281-285

Production Method 5

Reaction Conditions
1.1 Reagents: Potassium carbonate Solvents: Methanol ;  4 h, rt
1.2 Solvents: Water ;  rt
Reference
The synthesis of [1,2,3]-triazole-based bent core liquid crystals via microwave-mediated 'Click Reaction' and their mesomorphic behaviour
Wang, Kunlun; et al, Liquid Crystals, 2019, 46(2), 257-271

Production Method 6

Reaction Conditions
1.1 Reagents: Sodium hydroxide Solvents: Toluene ;  10 h, reflux
Reference
Synthesis and characterization of the multi-photon absorption and excited-state properties of a neat liquid 4-propyl 4'-butyl diphenyl acetylene
Khoo, Iam Choon; et al, Journal of Materials Chemistry, 2009, 19(40), 7525-7531

Production Method 7

Reaction Conditions
1.1 Reagents: Triethylamine Catalysts: Cuprous iodide ,  Dichlorobis(triphenylphosphine)palladium ;  16 h, 40 °C
Reference
Metal-free oxidative phosphinylation of aryl alkynes to β-ketophosphine oxides via visible-light photoredox catalysis
Bu, Mei-jie; et al, Catalysis Science & Technology, 2016, 6(2), 413-416

Production Method 8

Reaction Conditions
1.1 Reagents: Triethylamine Catalysts: Cuprous iodide ,  Dichlorobis(triphenylphosphine)palladium Solvents: Tetrahydrofuran ;  18 h, 70 °C
2.1 Reagents: Potassium carbonate Solvents: Methanol ;  21 h, rt
2.2 Reagents: Hydrochloric acid Solvents: Water ;  rt
Reference
Regio- and stereoselective synthesis of bromoalkenes by homolytic hydrobromination of alkynes with hydrogen bromide
Kumaki, Wataru; et al, Tetrahedron, 2022, 110,

Production Method 9

Reaction Conditions
1.1 Reagents: Triethylamine Catalysts: Cuprous iodide ,  Dichlorobis(triphenylphosphine)palladium Solvents: Tetrahydrofuran ;  12 h, rt
1.2 Reagents: Potassium carbonate Solvents: Methanol ;  3 h, rt
Reference
BF3·OEt2-Promoted Propargyl Alcohol Rearrangement/[1,5]-Hydride Transfer/Cyclization Cascade Affording Tetrahydroquinolines
Zhao, Shuang; et al, Organic Letters, 2019, 21(11), 3990-3993

Production Method 10

Reaction Conditions
1.1 Reagents: Diisopropylamine Catalysts: Triphenylphosphine ,  Palladium chloride ,  Cuprous iodide ;  1.5 h, 60 °C; 60 °C → rt
1.2 Reagents: Diisopropylamine ;  12 h, rt
2.1 Reagents: Potassium carbonate Solvents: Methanol ;  4 h, rt
2.2 Solvents: Water ;  rt
Reference
The synthesis of [1,2,3]-triazole-based bent core liquid crystals via microwave-mediated 'Click Reaction' and their mesomorphic behaviour
Wang, Kunlun; et al, Liquid Crystals, 2019, 46(2), 257-271

Production Method 11

Reaction Conditions
1.1 Reagents: Potassium hydroxide Solvents: Ethanol ;  reflux
Reference
Synthesis and property of liquid crystal compounds: trans-cyclohexyltolan-type with lateral fluorines
Wang, Xiao-Wei; et al, Yingyong Huaxue, 2004, 21(3), 281-285

Production Method 12

Reaction Conditions
1.1 Reagents: Triethylamine Catalysts: Cuprous iodide ,  Dichlorobis(triphenylphosphine)palladium Solvents: Triethylamine ;  rt; overnight, reflux; reflux → rt
2.1 Reagents: Sodium hydroxide Solvents: Toluene ;  10 h, reflux
Reference
Synthesis and characterization of the multi-photon absorption and excited-state properties of a neat liquid 4-propyl 4'-butyl diphenyl acetylene
Khoo, Iam Choon; et al, Journal of Materials Chemistry, 2009, 19(40), 7525-7531

Production Method 13

Reaction Conditions
1.1 Reagents: Sodium nitrite ,  Hydrochloric acid Solvents: Water ;  0 °C; 1 h, 0 °C
1.2 Reagents: Potassium iodide Solvents: Water ;  0 °C; overnight, rt
2.1 Reagents: Diisopropylamine Catalysts: Triphenylphosphine ,  Palladium chloride ,  Cuprous iodide ;  1.5 h, 60 °C; 60 °C → rt
2.2 Reagents: Diisopropylamine ;  12 h, rt
3.1 Reagents: Potassium carbonate Solvents: Methanol ;  4 h, rt
3.2 Solvents: Water ;  rt
Reference
The synthesis of [1,2,3]-triazole-based bent core liquid crystals via microwave-mediated 'Click Reaction' and their mesomorphic behaviour
Wang, Kunlun; et al, Liquid Crystals, 2019, 46(2), 257-271

Production Method 14

Reaction Conditions
1.1 Reagents: Hydrogen ,  Nickel ;  1.8 MPa
2.1 Reagents: p-Toluenesulfonic acid
3.1 Reagents: Bromine Catalysts: Carbon tetrachloride
4.1 Reagents: Potassium hydroxide Solvents: Ethanol ;  reflux
Reference
Synthesis and property of liquid crystal compounds: trans-cyclohexyltolan-type with lateral fluorines
Wang, Xiao-Wei; et al, Yingyong Huaxue, 2004, 21(3), 281-285

Production Method 15

Reaction Conditions
1.1 Reagents: Aluminum chloride Solvents: Dichloromethane ;  < 5 °C
2.1 Reagents: Hydrogen ,  Nickel ;  1.8 MPa
3.1 Reagents: p-Toluenesulfonic acid
4.1 Reagents: Bromine Catalysts: Carbon tetrachloride
5.1 Reagents: Potassium hydroxide Solvents: Ethanol ;  reflux
Reference
Synthesis and property of liquid crystal compounds: trans-cyclohexyltolan-type with lateral fluorines
Wang, Xiao-Wei; et al, Yingyong Huaxue, 2004, 21(3), 281-285

1-butyl-4-ethynylbenzene Raw materials

1-butyl-4-ethynylbenzene Preparation Products

1-butyl-4-ethynylbenzene Related Literature

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