1-Benzocyclobutenyl n-butyl ketone

Base Information

• Chemical Name: 1-Benzocyclobutenyl n-butyl ketone
• CAS No.: 6809-93-4
• Molecular Formula: C13H16O
• Molecular Weight: 188.29
• DSSTox Substance ID: DTXSID30987532
• Nikkaji Number: J41.520K

Synonyms:Pentanone, 1-benzocyclobutyl-;BRN 2094084;1-Benzocyclobutenyl n-butyl ketone;Bicyclo(4.2.0)octa-1,3,5-triene, 7-valeryl-;1-Bicyclo(4.2.0)octa-1,3,5-trien-7-yl-1-pentanone;6809-93-4;1-Pentanone, 1-bicyclo(4.2.0)octa-1,3,5-trien-7-yl-;KETONE, BICYCLO(4.2.0)OCTA-1,3,5-TRIEN-7-YL BUTYL;1-Pentanone, 1-bicyclo[4.2.0]octa-1,3,5-trien-7-yl-;DTXSID30987532;AKOS014312519;LS-87056;1-(Bicyclo[4.2.0]octa-1,3,5-trien-7-yl)-1-pentanone;1-(Bicyclo[4.2.0]octa-1,3,5-trien-7-yl)pentan-1-one

Chemical Property of 1-Benzocyclobutenyl n-butyl ketone

Chemical Property:

• Vapor Pressure: 0.00128mmHg at 25°C
• Refractive Index: 1.5365 (estimate)
• Boiling Point: 298.3°Cat760mmHg
• Flash Point: 124.8°C
• PSA: 17.07000
• Density: 1.036g/cm³
• LogP: 3.08560
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 188.120115130
• Heavy Atom Count: 14
• Complexity: 209

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCC(=O)C1CC2=CC=CC=C12

Technology Process of 1-Benzocyclobutenyl n-butyl ketone

There total 3 articles about 1-Benzocyclobutenyl n-butyl ketone which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

3-(2-chloro-phenyl)-propionitrile (7315-17-5) → 1-Benzocyclobutenylbutylketon (6809-93-4)

Guidance literature:

Multi-step reaction with 2 steps

1: NaNH₂, liq. NH₃

2: (i) Mg, Et₂O, (ii) /BRN= 1936533/

With ammonia; sodium amide;

DOI:10.1021/jm00323a004

Reference yield:

1-bromo-butane (109-65-9) + 1-cyanobenzocyclobutane (6809-91-2) → 1-Benzocyclobutenylbutylketon (6809-93-4)

Guidance literature:

Multistep reaction; (i) Mg, Et₂O, (ii) /BRN= 1936533/;

DOI:10.1021/jm00323a004

Reference yield:

→ 1-Benzocyclobutenylbutylketon (6809-93-4)

Guidance literature:

1-Cyanobenzocyclobuten, CH3(CH2)3MgBr;

upstream raw materials:

1-bromo-butane

1-cyanobenzocyclobutane

3-(2-chloro-phenyl)-propionitrile

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