Hept-5-YN-2-one

Base Information

• Chemical Name: Hept-5-YN-2-one
• CAS No.: 22592-18-3
• Molecular Formula: C7H10 O
• Molecular Weight: 110.156
• Hs Code.: 2914190090
• DSSTox Substance ID: DTXSID00500676
• Nikkaji Number: J2.346.865D
• Wikidata: Q82352484
• Mol file: 22592-18-3.mol

Synonyms:HEPT-5-YN-2-ONE;22592-18-3;SCHEMBL10233415;DTXSID00500676;AKOS011594543

Chemical Property of Hept-5-YN-2-one

Chemical Property:

• PSA: 17.07000
• LogP: 1.37890
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 110.073164938
• Heavy Atom Count: 8
• Complexity: 133

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC#CCCC(=O)C

Technology Process of Hept-5-YN-2-one

There total 4 articles about Hept-5-YN-2-one 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: 62.0%

5-heptene-2-one (1071-94-9) → hept-5-yn-2-one (22592-18-3) + cis-hept-5-en-2-one (4535-61-9) + 4-methyl-5-hexen-2-one (61675-14-7) + hept-6-en-2-one (21889-88-3)

Guidance literature:

In methyl cyclohexane; pentane; at 15 ℃; Further byproducts given; Irradiation;

DOI:10.1021/ja00380a017

Reference yield: 62.0%

5-heptene-2-one (1071-94-9) → hept-5-yn-2-one (22592-18-3) + cis-hept-5-en-2-one (4535-61-9) + 5-hexyn-2-one (2550-28-9) + 4-methyl-5-hexen-2-one (61675-14-7) + hept-6-en-2-one (21889-88-3)

Guidance literature:

In methyl cyclohexane; pentane; at 15 ℃; Rate constant; Product distribution; Mechanism; Irradiation;

DOI:10.1021/ja00380a017

Reference yield: 33.0%

3-(triphenylphosphoranylidene)heptane-2,6-dione (193155-13-4) → hept-5-yn-2-one (22592-18-3) + methyl vinyl ketone (78-94-4,25038-87-3) + prop-1-yne (74-99-7)

Guidance literature:

at 750 ℃; for 2h; under 0.01 - 0.1 Torr;

DOI:10.1002/ejoc.200390127

upstream raw materials:

5-heptene-2-one

5-methyl-5-hexen-2-one

3-(triphenylphosphoranylidene)heptane-2,6-dione

Downstream raw materials:

2,6-heptandione

heptane-2,5-dione

2-Methyl-2-pent-3-ynyl-thiazolidine

hept-5c-en-2-one-(2,4-dinitro-phenylhydrazone)