Ethyl 6-(4-methylphenyl)-6-oxohexanoate

Base Information

• Chemical Name: Ethyl 6-(4-methylphenyl)-6-oxohexanoate
• CAS No.: 100847-87-8
• Molecular Formula: C15H20O3
• Molecular Weight: 248.322
• Hs Code.: 2918300090
• DSSTox Substance ID: DTXSID60553921
• Wikidata: Q82434653
• Mol file: 100847-87-8.mol

Synonyms:ETHYL 6-(4-METHYLPHENYL)-6-OXOHEXANOATE;100847-87-8;MFCD01320219;SCHEMBL20039961;DTXSID60553921;AKOS016023114;ETHYL6-(4-METHYLPHENYL)-6-OXOHEXANOATE;Benzenehexanoic acid, 4-methyl-epsilon-oxo-, ethyl ester

Chemical Property of Ethyl 6-(4-methylphenyl)-6-oxohexanoate

Chemical Property:

• Vapor Pressure: 2.22E-05mmHg at 25°C
• Boiling Point: 360.4°C at 760 mmHg
• Flash Point: 156.8°C
• PSA: 43.37000
• Density: 1.035g/cm³
• LogP: 3.30120
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 8
• Exact Mass: 248.14124450
• Heavy Atom Count: 18
• Complexity: 265

Purity/Quality:

97% ^*data from raw suppliers

Ethyl6-(4-methylphenyl)-6-oxohexanoate 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

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

Technology Process of Ethyl 6-(4-methylphenyl)-6-oxohexanoate

There total 5 articles about Ethyl 6-(4-methylphenyl)-6-oxohexanoate 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: 87.2%

ethanol (64-17-5) + 5-(p-toluoyl)valeric acid (100847-96-9) → ethyl 6-oxo-6-p-tolylhexanoate (100847-87-8)

Guidance literature:

sulfuric acid; for 5h; Heating;

Reference yield:

1-cyclohex-1-enyl-4-methylbenzene (1821-23-4) → ethyl 6-oxo-6-p-tolylhexanoate (100847-87-8)

Guidance literature:

Multi-step reaction with 3 steps

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

2: acetone / Jones oxidation

3: H₂SO₄ / Heating

With dimethylsulfide; sulfuric acid; ozone; In acetone;

DOI:10.1039/c39850001324

Reference yield:

6-oxo-6-(p-tolyl)hexanal (117421-36-0) → ethyl 6-oxo-6-p-tolylhexanoate (100847-87-8)

Guidance literature:

Multi-step reaction with 2 steps

1: acetone / Jones oxidation

2: H₂SO₄ / Heating

With sulfuric acid; In acetone;

DOI:10.1039/c39850001324

upstream raw materials:

ethanol

5-(p-toluoyl)valeric acid

1-cyclohex-1-enyl-4-methylbenzene

6-oxo-6-(p-tolyl)hexanal

Downstream raw materials:

ethyl 6-hydroxy-6-p-tolylheptanoate

1-(1,2,2-trimethylcyclopentyl)-4-methylbenzene

(1R^*,2S^*)-1,2-Dimethyl-2-(4-methylphenyl)cyclopentanemethanol

1,2-dimethyl-2-p-tolylcyclopentane-1-carbaldehyde

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