3-(1-Methyl-2-oxocyclohexyl)propanoic acid

Base Information

• Chemical Name: 3-(1-Methyl-2-oxocyclohexyl)propanoic acid
• CAS No.: 58625-69-7
• Molecular Formula: C10H16O3
• Molecular Weight: 184.2322
• NSC Number: 173986
• DSSTox Substance ID: DTXSID40306073
• Nikkaji Number: J906.695K
• Mol file: 58625-69-7.mol

Synonyms:58625-69-7;3-(1-methyl-2-oxocyclohexyl)propanoic acid;NSC173986;SCHEMBL7495347;DTXSID40306073;NSC-173986

Chemical Property of 3-(1-Methyl-2-oxocyclohexyl)propanoic acid

Chemical Property:

• Vapor Pressure: 2.93E-05mmHg at 25°C
• Boiling Point: 331.9°C at 760 mmHg
• Flash Point: 168.7°C
• Density: 1.083g/cm³
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 184.109944368
• Heavy Atom Count: 13
• Complexity: 222

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1(CCCCC1=O)CCC(=O)O

Technology Process of 3-(1-Methyl-2-oxocyclohexyl)propanoic acid

There total 7 articles about 3-(1-Methyl-2-oxocyclohexyl)propanoic acid 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: 90.0%

3-(1-methyl-2-oxocyclohexyl)propionic acid methyl ester (94089-47-1,112898-44-9,150927-14-3,53068-89-6) → 3-(1-methyl-2-oxo-cyclohexyl)-propionic acid (58625-69-7)

Guidance literature:

With hydrogenchloride; In water; for 4h; Reflux;

DOI:10.1021/acs.orglett.7b01963

Reference yield:

benzylamine (100-46-9) → 3-(1-methyl-2-oxo-cyclohexyl)-propionic acid (58625-69-7)

Guidance literature:

Multi-step reaction with 3 steps

1: toluene-4-sulfonic acid / toluene / Dean-Stark; Reflux

2: tetrahydrofuran / 20 °C / Inert atmosphere

3: hydrogenchloride / water / 4 h / Reflux

With hydrogenchloride; toluene-4-sulfonic acid; In tetrahydrofuran; water; toluene;

DOI:10.1021/acs.orglett.7b01963

Reference yield:

C14H17NO → 3-(1-methyl-2-oxo-cyclohexyl)-propionic acid (58625-69-7)

Guidance literature:

Multi-step reaction with 2 steps

1: tetrahydrofuran / 20 °C / Inert atmosphere

2: hydrogenchloride / water / 4 h / Reflux

With hydrogenchloride; In tetrahydrofuran; water;

DOI:10.1021/acs.orglett.7b01963

upstream raw materials:

4,4-dimethyl-2-vinyl-Δ²-1,3-oxazoline

1-trimethylsilyloxy-2-methyl-1-cyclohexene

acrylonitrile

3-(1-methyl-2-oxocyclohexyl)propionic acid methyl ester