Methyl 2-(3-oxopropyl)benzoate

Base Information

• Chemical Name: Methyl 2-(3-oxopropyl)benzoate
• CAS No.: 106515-77-9
• Molecular Formula: C11H12 O3
• Molecular Weight: 192.214
• Hs Code.: 2918300090
• DSSTox Substance ID: DTXSID30473743
• Nikkaji Number: J2.917.823B
• Wikidata: Q82303349
• Mol file: 106515-77-9.mol

Synonyms:Methyl 2-(3-oxopropyl)benzoate;106515-77-9;2-(3-OXO-PROPYL)-BENZOIC ACID METHYL ESTER;2-(3-oxopropyl)benzoic acid methyl ester;SCHEMBL1151042;DTXSID30473743;AKOS006286589;AB42291;EN300-1866191

Chemical Property of Methyl 2-(3-oxopropyl)benzoate

Chemical Property:

• Vapor Pressure: 0.000969mmHg at 25°C
• Refractive Index: 1.514
• Boiling Point: 302.8°C at 760 mmHg
• Flash Point: 131.9°C
• PSA: 43.37000
• Density: 1.104g/cm³
• LogP: 1.60470
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 192.078644241
• Heavy Atom Count: 14
• Complexity: 201

Purity/Quality:

98%min ^*data from raw suppliers

2-(3-OXO-PROPYL)BENZOIC ACID METHYL ESTER 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=CC=CC=C1CCC=O

Technology Process of Methyl 2-(3-oxopropyl)benzoate

There total 17 articles about Methyl 2-(3-oxopropyl)benzoate 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: 100.0%

2-(3-oxopropane)benzoic acid (142402-60-6) + methyl iodide (74-88-4) → methyl 2-(3-oxopropane)benzoate (106515-77-9)

Guidance literature:

2-(3-oxopropane)benzoic acid; With potassium hydrogencarbonate; In N,N-dimethyl-formamide; for 0.166667h; Inert atmosphere; Schlenk technique;

methyl iodide; In N,N-dimethyl-formamide; Inert atmosphere; Schlenk technique;

DOI:10.1002/anie.201209582

Reference yield: 84.0%

2-(3-Hydroxypropyl)benzoesaeure-methylester (106515-76-8) → methyl 2-(3-oxopropane)benzoate (106515-77-9)

Guidance literature:

With silica gel; pyridinium chlorochromate; In dichloromethane; at 20 ℃;

DOI:10.1080/10286020.2013.879121

Reference yield: 27.0%

methanol (67-56-1) + 1-tetralone hydrazone (39788-33-5) → 2-(3-Hydroxypropyl)benzoesaeure-methylester (106515-76-8) + methyl 2-(3-oxopropane)benzoate (106515-77-9) + N-[3,4-Dihydro-2H-naphthalen-(1Z)-ylidene]-N'-[3,4-dihydro-2H-naphthalen-(1E)-ylidene]-hydrazine (66575-46-0) + 3,4-dihydronaphthalene-1(2H)-one (529-34-0)

Guidance literature:

With N,N'-bis(salicylidene)ethylenediaminatocobalt(III) hydroxide; oxygen; for 1h;

DOI:10.1016/S0040-4039(00)84608-0

upstream raw materials:

methanol

1-tetralone hydrazone

2-(3-Hydroxypropyl)benzoesaeure-methylester

3,4-dihydronaphthalene-1(2H)-one

Downstream raw materials:

methyl 2-(3-acetoxy-5,5-difluoro-4-iodopent-4-en-1-yl)benzoate

methyl 2-(5,5-difluoropenta-3,4-dien-1-yl)benzoate

methyl 2-(4-methyl-3-penten-1-yl)benzoate

C₁₃H₁₆O₃