2-Oxepanone, 7-methyl-

Base Information

• Chemical Name: 2-Oxepanone, 7-methyl-
• CAS No.: 2549-59-9
• Molecular Formula: C7H12 O2
• Molecular Weight: 128.171
• Hs Code.: 2932209090
• European Community (EC) Number: 607-736-7
• DSSTox Substance ID: DTXSID50337616
• Nikkaji Number: J329.706C
• Mol file: 2549-59-9.mol

Synonyms:2-Oxepanone, 7-methyl-;7-methyloxepan-2-one;2549-59-9;7-Methyl-2-oxepanone;7-methyl-oxepan-2-one;7-Methyl-2-oxepanone #;6-Methyl-epsilon-caprolactone;SCHEMBL487396;DTXSID50337616;epsilon-Methyl-epsilon-caprolacton;CAA54959;EN300-7310988

Chemical Property of 2-Oxepanone, 7-methyl-

Chemical Property:

• Vapor Pressure: 0.0765mmHg at 25°C
• Refractive Index: 1.431
• Boiling Point: 227.7°C at 760 mmHg
• Flash Point: 86°C
• PSA: 26.30000
• Density: 0.973g/cm³
• LogP: 1.49210
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 128.083729621
• Heavy Atom Count: 9
• Complexity: 110

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1CCCCC(=O)O1

Technology Process of 2-Oxepanone, 7-methyl-

There total 3 articles about 2-Oxepanone, 7-methyl- 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:

hept-6-enoic acid (1119-60-4) → 7-methyl-2-oxepanone (2549-59-9) + 6-ethyl-tetrahydro-2H-pyran-2-one (3301-90-4)

Guidance literature:

With calcium(II) bis(trifluoromethanesulfonyl)imide; tert-butylammonium hexafluorophosphate(V); at 100 ℃; for 3h; Overall yield = 83 percent; Sealed tube;

DOI:10.1021/acs.orglett.9b02705

Reference yield:

1,1-Diphenylmethanol (91-01-0) + 2-Methylcyclohexanone (583-60-8) → 7-methyl-2-oxepanone (2549-59-9) + benzophenone (119-61-9)

Guidance literature:

1,1-Diphenylmethanol; 2-Methylcyclohexanone; With N-hydroxyphthalimide; 2,2'-azobis(isobutyronitrile); oxygen; In ethyl acetate; at 75 ℃; for 22h;

With ammonium cerium (IV) nitrate; 1,1,1,3',3',3'-hexafluoro-propanol; In ethyl acetate; at 45 ℃; for 10h;

DOI:10.1016/j.mcat.2020.110947

Reference yield:

2-Methylcyclohexanone (583-60-8) → 7-methyl-2-oxepanone (2549-59-9) + (+/-)-Ethyl 6-hydroxyheptanoate (55099-47-3)

Guidance literature:

With Candida antarctica lipase B; dihydrogen peroxide; In ethyl acetate; at 50 ℃; for 24h; Enzymatic reaction;

DOI:10.1039/c3ra47493c

upstream raw materials:

2-Methylcyclohexanone

hept-6-enoic acid

1,1-Diphenylmethanol

Downstream raw materials:

7-Methyl-3-phenylselanyl-oxepan-2-one

(S)-1-(4-Methoxyphenyl)ethanol

(R)-1-(4-Methoxyphenyl)ethanol

(6S)-6-methyl-ε-caprolactone