1-Ethynyl-1-cycloheptanol

Base Information

• Chemical Name: 1-Ethynyl-1-cycloheptanol
• CAS No.: 2809-78-1
• Molecular Formula: C9H14 O
• Molecular Weight: 138.21
• NSC Number: 203188
• DSSTox Substance ID: DTXSID30182368
• Nikkaji Number: J1.311.232K
• Wikidata: Q83053035
• Mol file: 2809-78-1.mol

Synonyms:1-Ethynyl-1-cycloheptanol;2809-78-1;1-ethynylcycloheptan-1-ol;1-Ethynylcycloheptanol;NSC203188;SCHEMBL237148;DTXSID30182368;CAA80978;MFCD00014330;STK681113;AKOS005596071;NSC 203188;NSC-203188;CS-0127716;FT-0634500;F8883-8248

Chemical Property of 1-Ethynyl-1-cycloheptanol

Chemical Property:

• Vapor Pressure: 0.0666mmHg at 25°C
• Melting Point: 13.5-14.0 °C
• Boiling Point: 203.6°Cat760mmHg
• PKA: 13.34±0.20(Predicted)
• Flash Point: 84.4°C
• PSA: 20.23000
• Density: 0.97g/cm³
• LogP: 1.70490
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 138.104465066
• Heavy Atom Count: 10
• Complexity: 143

Purity/Quality:

1-Ethynyl-1-cycloheptanol 98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C#CC1(CCCCCC1)O

Technology Process of 1-Ethynyl-1-cycloheptanol

There total 11 articles about 1-Ethynyl-1-cycloheptanol 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: 96.5%

acetylene (74-86-2,25067-58-7) + cycloheptanone (502-42-1) → 1-ethynylcycloheptanol (2809-78-1)

Guidance literature:

acetylene; With potassium tert-butylate; In tetrahydrofuran; at 0 ℃; for 1h;

cycloheptanone; In tetrahydrofuran; at 0 - 20 ℃;

Reference yield: 92.0%

1-((trimethylsilyl)ethynyl)cycloheptanol → 1-ethynylcycloheptanol (2809-78-1)

Guidance literature:

With potassium carbonate; In methanol; at 20 ℃; for 12h; Inert atmosphere;

DOI:10.1002/jhet.3454

Reference yield: 91.0%

acetylenemagnesium bromide (4301-14-8) + cycloheptanone (502-42-1) → 1-ethynylcycloheptanol (2809-78-1)

Guidance literature:

In tetrahydrofuran; at 0 - 20 ℃; for 24h; Inert atmosphere; Schlenk technique;

DOI:10.1002/anie.201904028

upstream raw materials:

acetylene

cycloheptanone

sodium acetylide

lithium acetylide

Downstream raw materials:

methyl-carbamic acid-(1-ethynyl-cycloheptyl ester)

1-ethynylcyclohept-1-ene

1-acetyl-1-cycloheptene

1-acetyl-cycloheptyl benzoate