6-(4-Methylphenyl)-6-oxohexanoic acid

Base Information

• Chemical Name: 6-(4-Methylphenyl)-6-oxohexanoic acid
• CAS No.: 100847-96-9
• Molecular Formula: C13H16O3
• Molecular Weight: 220.268
• Hs Code.: 2918300090
• DSSTox Substance ID: DTXSID70544704
• Wikidata: Q82421928
• Mol file: 100847-96-9.mol

Synonyms:6-(4-METHYLPHENYL)-6-OXOHEXANOIC ACID;100847-96-9;MFCD01320048;SCHEMBL5849125;DTXSID70544704;YCOBHSWQEIQSDB-UHFFFAOYSA-N;5-(4-methylbenzoyl)pentanoic acid;AKOS009479908;Benzenehexanoic acid, 4-methyl-epsilon-oxo-;6-(4-METHYLPHENYL)-6-OXOHEXANOICACID;EN300-134176;G43187

Chemical Property of 6-(4-Methylphenyl)-6-oxohexanoic acid

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 404.516°C at 760 mmHg
• Flash Point: 212.603°C
• PSA: 54.37000
• Density: 1.113g/cm³
• LogP: 2.82270
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 220.109944368
• Heavy Atom Count: 16
• Complexity: 240

Purity/Quality:

98%min ^*data from raw suppliers

6-(4-Methylphenyl)-6-oxohexanoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)C(=O)CCCCC(=O)O

Technology Process of 6-(4-Methylphenyl)-6-oxohexanoic acid

There total 13 articles about 6-(4-Methylphenyl)-6-oxohexanoic 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: 71.0%

2-(4-methylphenyl)cyclohexanone (52776-14-4) → 5-(p-toluoyl)valeric acid (100847-96-9)

Guidance literature:

With water; copper(II) bis(trifluoromethanesulfonate); In acetonitrile; for 48h; Schlenk technique; Irradiation;

DOI:10.1021/acs.joc.1c00708

Reference yield:

1-cyclohex-1-enyl-4-methylbenzene (1821-23-4) → 5-(p-toluoyl)valeric acid (100847-96-9)

Guidance literature:

Multi-step reaction with 2 steps

1: 1.) O₃, 2.) Me₂S / 1.) CH₂Cl₂, 2.) -78 deg C

2: acetone / Jones oxidation

With dimethylsulfide; ozone; In acetone;

DOI:10.1039/c39850001324

Reference yield:

methyl 5-(4-methylbenzoyl)pentanoic acid + adipic acid monomethyl ester (627-91-8) → 5-(p-toluoyl)valeric acid (100847-96-9)

Guidance literature:

With sodium hydroxide; thionyl chloride; aluminium trichloride; In methanol; (2S)-N-methyl-1-phenylpropan-2-amine hydrate; dichloromethane; water; toluene;

upstream raw materials:

ethyl 6-chloro-6-oxohexanoate

(+/-)-trans-2-(4-methylphenyl)cyclohexanol

Adipic acid dichloride

toluene

Downstream raw materials:

6-(4-Methyl-3-nitro-phenyl)-6-oxo-hexanoic acid

1-(1,2-dimethylcyclopent-2-en-1-yl)-4-methylbenzene

1-hydroxymethyl-5-methyl-5-p-tolylcyclopent-1-ene

2-(4-methylcyclohexyl)cyclopentane-1-carboxylate