4-Methylcaprolactam

Base Information

• Chemical Name: 4-Methylcaprolactam
• CAS No.: 3623-05-0
• Molecular Formula: C7H13NO
• Molecular Weight: 127.18422
• Hs Code.: 2933790090
• DSSTox Substance ID: DTXSID70957618
• Nikkaji Number: J13.682D
• Mol file: 3623-05-0.mol

Synonyms:4-Methylcaprolactam;beta-Methylcaprolactam;alpha-Methylhexanone isoxime;3623-05-0;2H-Azepin-2-one, hexahydro-4-methyl-;alpha-Methylhexanonisoxim [German];alpha-Methylhexanonisoxim;4-Methyl-epsilon-caprolactam;4-methylazepan-2-one;.beta.-Methylcaprolactam;4-Methyl-2-azepanone #;alpha.-Methylhexanone isoxime;SCHEMBL2483160;DTXSID70957618;AKOS006348907;LS-22994;5-Methyl-3,4,5,6-tetrahydro-2H-azepin-7-ol

Chemical Property of 4-Methylcaprolactam

Chemical Property:

• Vapor Pressure: 0.00733mmHg at 25°C
• Refractive Index: 1.437
• Boiling Point: 269.3 °C at 760 mmHg
• Flash Point: 150.7 °C
• PSA: 32.59000
• Density: 0.93 g/cm³
• LogP: 1.19850
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 127.099714038
• Heavy Atom Count: 9
• Complexity: 112

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1CCCNC(=O)C1

Technology Process of 4-Methylcaprolactam

There total 5 articles about 4-Methylcaprolactam 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:

6-chloro-4-methyl-2,3,4,5-tetrahydro-1H-azepin-2-one (77729-52-3) → 4-methylcaprolactam (3623-05-0)

Guidance literature:

With hydrogen; palladium on activated charcoal; In ethanol; for 1h; under 760 Torr;

DOI:10.1071/CH9802477

Reference yield:

→ 4-methylcaprolactam (3623-05-0)

Guidance literature:

With chloroform; phosphorus pentachloride; (-)-4-methyl-hexahydro-azepin-2-one; und Zersetzen des Reaktionsprodukts mit Wasser;

Reference yield:

(1-Azido-3-methyl-cyclohexyloxy)-triisopropyl-silane → 6-methylazepan-2-one (6142-55-8) + 4-methylcaprolactam (3623-05-0)

Guidance literature:

In cyclohexane; for 1h; Yield given. Yields of byproduct given. Title compound not separated from byproducts; Irradiation;

DOI:10.1021/jo00126a006

upstream raw materials:

6-chloro-4-methyl-2,3,4,5-tetrahydro-1H-azepin-2-one

Refernces

• 1、 Hutchison,Prager,Ward. "Central nervous system active compounds. III. The synthesis of 4- and 6-substituted caprolactam derivatives by the Schmidt and Beckmann rearrangements". . p. 2477 - 2486. Retrieved 2007/10/02.
• 2、 -. "Peroxy compounds and processes for their preparation". . . Retrieved 2008/06/13.