2-Methyl-6-oxoheptanoic acid

Base Information

• Chemical Name: 2-Methyl-6-oxoheptanoic acid
• CAS No.: 2570-68-5
• Molecular Formula: C8H14O3
• Molecular Weight: 158.19500
• DSSTox Substance ID: DTXSID101308844
• Nikkaji Number: J2.888.911I
• Mol file: 2570-68-5.mol

Synonyms:2-methyl-6-oxoheptanoic acid;2570-68-5;2-METHYL-6-OXO-HEPTANOIC ACID;SCHEMBL2352631;SCTKRNGYRPVNQJ-UHFFFAOYSA-N;DTXSID101308844;CAA57068;AKOS006288851;EN300-7543145;AMINO-(3,5-DICHLORO-4-HYDROXY-PHENYL)-ACETICACID

Chemical Property of 2-Methyl-6-oxoheptanoic acid

Chemical Property:

• Boiling Point: 155-156 °C(Press: 7 Torr)
• PKA: 4.73±0.21(Predicted)
• PSA: 54.37000
• Density: 1.035±0.06 g/cm3(Predicted)
• LogP: 1.46640
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 158.094294304
• Heavy Atom Count: 11
• Complexity: 151

Purity/Quality:

97% ^*data from raw suppliers

2-METHYL-6-OXO-HEPTANOIC ACID 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(CCCC(=O)C)C(=O)O

Technology Process of 2-Methyl-6-oxoheptanoic acid

There total 20 articles about 2-Methyl-6-oxoheptanoic 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: 92.0%

ethyl (1RS,2RS)-1,2-dimethyl-2-hydroxycyclopentanecarboxylate (105665-35-8) → 6-oxo-2-methyl-heptanoic acid (2570-68-5)

Guidance literature:

With sodium hydroxide; In methanol; water; at 50 ℃; for 1.5h;

DOI:10.1021/ja00236a025

Reference yield: 89.0%

2,6-dimethylcyclohexanone (2816-57-1) → 6-oxo-2-methyl-heptanoic acid (2570-68-5)

Guidance literature:

With oxygen; H₅PV₂Mo₁₀O₄₀(1,11); In acetonitrile; at 60 ℃; for 6h; under 750.06 Torr;

DOI:10.1039/C39890000825

Reference yield: 74.0%

n-pentyl methyl ketone (110-43-0) + carbon monoxide (201230-82-2) → 2,5-dimethyladipic acid (4454-18-6) + α-methyl-δ-oxocaproic acid (54248-02-1) + 6-oxo-2-methyl-heptanoic acid (2570-68-5)

Guidance literature:

With hydrogen fluoride; antimony pentafluoride; at 20 ℃; for 3h; Product distribution; Mechanism; formation of oxo carboxylic acids; further alkyl methyl ketones;

DOI:10.1246/cl.1983.19

upstream raw materials:

2,6-dimethylcyclohexanone

n-pentyl methyl ketone

carbon monoxide

2-Nonanone

Downstream raw materials:

2,6-Dimethyl-6-hydroxy-octin-7-saeure

(+/-)-5-(6-hydroxy-2,5,7,8-tetramethyl-chroman-2-yl)-2-methyl-pentanoic acid

(+/-)-5-(6-hydroxy-2,5,7,8-tetramethyl-chroman-2-yl)-2-methyl-pentanoic acid methyl ester

Toluene-4-sulfonic acid (2R,5R)-5-methyl-5-{4-[2-(3-methyl-but-2-enyl)-[1,3]dioxolan-2-yl]-pentyl}-[1,4]dioxan-2-ylmethyl ester