2-(Oct-1-YN-1-YL)benzaldehyde

Base Information

• Chemical Name: 2-(Oct-1-YN-1-YL)benzaldehyde
• CAS No.: 107586-15-2
• Molecular Formula: C15H18 O
• Molecular Weight: 214.307
• Hs Code.: 2912299000
• DSSTox Substance ID: DTXSID30559031
• Nikkaji Number: J1.300.038G
• Wikidata: Q82441548
• Mol file: 107586-15-2.mol

Synonyms:2-oct-1-ynylbenzaldehyde;107586-15-2;2-(OCT-1-YN-1-YL)BENZALDEHYDE;SCHEMBL10794603;DTXSID30559031;AKOS015963572

Chemical Property of 2-(Oct-1-YN-1-YL)benzaldehyde

Chemical Property:

• PSA: 17.07000
• LogP: 3.82100
• XLogP3: 4.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 6
• Exact Mass: 214.135765193
• Heavy Atom Count: 16
• Complexity: 255

Purity/Quality:

2-OCT-1-YNYL-BENZALDEHYDE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCC#CC1=CC=CC=C1C=O

Technology Process of 2-(Oct-1-YN-1-YL)benzaldehyde

There total 4 articles about 2-(Oct-1-YN-1-YL)benzaldehyde 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: 98.0%

n-octyne (629-05-0) + ortho-bromobenzaldehyde (6630-33-7) → 2-(oct-1-yn-1-yl)benzaldehyde (107586-15-2)

Guidance literature:

With bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; triethylamine; In tetrahydrofuran; at 50 ℃; Inert atmosphere; Schlenk technique;

DOI:10.1002/chem.201900996

Reference yield: 37.0%

1-octynylzinc chloride (68113-72-4) + ortho-bromobenzaldehyde (6630-33-7) → 2-(oct-1-yn-1-yl)benzaldehyde (107586-15-2) + 1-(2-bromophenyl)oct-2-yn-1-ol (121221-87-2)

Guidance literature:

With tetrakis(triphenylphosphine) palladium⁽⁰⁾; In tetrahydrofuran; at 60 ℃;

Reference yield:

2-ethynylbenzaldehyde (38846-64-9) → 2-(oct-1-yn-1-yl)benzaldehyde (107586-15-2)

Guidance literature:

With bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; triethylamine; at 50 ℃; for 8h; Inert atmosphere;

DOI:10.1021/acs.orglett.0c02487

upstream raw materials:

n-octyne

ortho-bromobenzaldehyde

1-octynylzinc chloride

2-[2-(trimethylsilyl)ethynyl]benzaldehyde

Downstream raw materials:

(E)-6-<2-(oct-1-ynyl)phenyl>hex-5-enoic acid

4-(1'-n-octynyl)benzyl alcohol

2-<(Z)-4-<2-<(Z)-oct-1-enyl>phenyl>but-3-enyl>malonic acid

2-<4-<2-(oct-1-ynyl)phenyl>but-3-ynyl>malonic acid