7-Isopropyl-4-methyloxepan-2-one

Base Information

• Chemical Name: 7-Isopropyl-4-methyloxepan-2-one
• CAS No.: 499-54-7
• Molecular Formula: C10H18 O2
• Molecular Weight: 170.252
• European Community (EC) Number: 207-882-8
• UNII: 30YQY8O31P
• DSSTox Substance ID: DTXSID70862051
• Nikkaji Number: J182.248I
• Wikidata: Q27121995
• Mol file: 499-54-7.mol

Synonyms:Menthone lactone;7-Isopropyl-4-methyloxepan-2-one;499-54-7;3,7-Dimethyl-6-octanolide;2-OXEPANONE, 4-METHYL-7-(1-METHYLETHYL)-;4-Methyl-7-isopropyl-2-oxepanone;6-Hydroxy-3,7-dimethyloctanoic acid lactone;3-Methyl-6-isopropyl-6-hexanolide;4-methyl-7-propan-2-yloxepan-2-one;FEMA No. 3355;4-Methyl-7-(1-methylethyl)-2-oxepanone;6-Hydroxy-3,7-dimethylcaprylic acid epsilon-lactone;EINECS 207-882-8;UNII-30YQY8O31P;30YQY8O31P;4-methyl-7-(propan-2-yl)oxepan-2-one;4-methyl-7-(1-methylethyl)oxepan-2-one;EINECS 269-768-4;SCHEMBL918777;CHEBI:50243;FEMA 3355;DTXSID70862051;a 7-isopropyl-4-methyloxepan-2-one;7-Isopropyl-4-methyl-2-oxepanone #;LS-2823;a 7-isopropyl-4-methyl-2-oxo-oxepanon;FT-0628205;C18066;7 - isopropyl - 4 - methyloxepan - 2 - one;7-(1-METHYLETHYL)-4-METHYL-2-OXEPANONE;4-Methyl-7-(1-methylethyl)-(4R,7S)-2-Oxepanone;Q27121995;6-HYDROXY-3,7-DIMETHYLCAPRYLIC ACID EPSILON-LAC;(+/-)-6-HYDROXY-3,7-DIMETHYLOCTANOIC ACID LACTONE;6-HYDROXY-3,7-DIMETHYLOCTANOIC ACID LACTONE [FCC];6-HYDROXY-3,7-DIMETHYLOCTANOIC ACID LACTONE [FHFI]

Chemical Property of 7-Isopropyl-4-methyloxepan-2-one

Chemical Property:

• Vapor Pressure: 0.0244mmHg at 25°C
• Boiling Point: 248.3°Cat760mmHg
• Flash Point: 96.6°C
• PSA: 26.30000
• Density: 0.926g/cm³
• LogP: 2.37420
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 170.130679813
• Heavy Atom Count: 12
• Complexity: 163

Purity/Quality:

99% ^*data from raw suppliers

7-ISOPROPYL-4-METHYLOXEPAN-2-ONE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1CCC(OC(=O)C1)C(C)C

Technology Process of 7-Isopropyl-4-methyloxepan-2-one

There total 12 articles about 7-Isopropyl-4-methyloxepan-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: 98.0%

(1R,4R)-(+)-isomenthone (1196-31-2,17627-49-5,7786-64-3) → (4R)-7-isopropyl-4-methyloxepan-2-one (499-54-7,68330-67-6,68330-68-7,130981-75-8,130981-76-9,133162-66-0,133267-37-5)

Guidance literature:

With formic acid; dihydrogen peroxide; In dichloromethane; at 10 - 20 ℃; for 7h; regiospecific reaction;

DOI:10.1007/s10600-014-1082-x

Reference yield: 96.0%

Menthone (10458-14-7,17627-49-5,7786-64-3) → (+/-)-7-isopropyl-4-methyl-1-oxepan-2-one (499-54-7)

Guidance literature:

With 3-chloro-benzenecarboperoxoic acid; In dichloromethane; at 20 ℃; for 18.5h;

Reference yield: 90.0%

(2R,5S)-menthone (10458-14-7,14073-97-3,17627-49-5,7786-64-3) → (4R)-7-isopropyl-4-methyloxepan-2-one (499-54-7,68330-67-6,68330-68-7,130981-75-8,130981-76-9,133162-66-0,133267-37-5)

Guidance literature:

With sodium hydrogencarbonate; 3-chloro-benzenecarboperoxoic acid; In dichloromethane; for 5.5h; Ambient temperature;

upstream raw materials:

menthyl methyl ether

Menthone

(2R,5S)-menthone

(1R,4R)-(+)-isomenthone

Downstream raw materials:

(S)-1-(2-hydroxyphenyl)-3,7-dimethyloctane-1,6-dione

(R)-1-(2-hydroxyphenyl)-3,7-dimethyloctane-1,6-dione

3,7-dimethyl-1,6-octanediol

(R)-3,7-Dimethyl-6-(toluene-4-sulfonyloxy)-octanoic acid methyl ester

Refernces

• 1、 Wei, Yuli,Yang, Zhiwang,Zhao, Guohu,Yang, Wu. "Synthesis and catalytic properties of macroporous SiO2-coated CNT-sieve-composite-supported 12-tungstophosphoric acid catalysts with dual pore structure for the Baeyer–Villiger oxidation of cyclic ketones under microwave irradiation". . p. 196 - 206. Retrieved 2019/02/19.
• 2、 Vydrina,Galkina,Muslukhov,Kravchenko,Ishmuratov. "Oxidation of terpenoids with a cyclohexanone fragment by performic acid". . p. 774 - 775. Retrieved 2015/02/02.