Benzoic acid acetonyl ester

Base Information

• Chemical Name: Benzoic acid acetonyl ester
• CAS No.: 6656-60-6
• Molecular Formula: C10H10O3
• Molecular Weight: 178.188
• Hs Code.: 2916310090
• NSC Number: 5667
• UNII: OP1T9NK84Z
• DSSTox Substance ID: DTXSID80216743
• Nikkaji Number: J41.213I
• Wikidata: Q83093035
• ChEMBL ID: CHEMBL3276493
• Mol file: 6656-60-6.mol

Synonyms:2-Propanone, 1-(benzoyloxy)-;BENZOIC ACID, ACETYLMETHYL ESTER;4-09-00-00453 (Beilstein Handbook Reference);1-Benzoyloxypropan-2-one;1,2-Propanediol, 1-benzoate;2-oxopropyl benzoate;2-Propanone, 1- (benzoyloxy)-;

Chemical Property of Benzoic acid acetonyl ester

Chemical Property:

• Vapor Pressure: 0.00115mmHg at 25°C
• Refractive Index: 1.512
• Boiling Point: 300 °C at 760 mmHg
• Flash Point: 131.7 °C
• PSA: 43.37000
• Density: 1.131 g/cm³
• LogP: 1.43240
• Storage Temp.: 2-8°C
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 178.062994177
• Heavy Atom Count: 13
• Complexity: 192

Purity/Quality:

99% ^*data from raw suppliers

2-OxopropylBenzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Benzoic acid acetonyl ester

There total 30 articles about Benzoic acid acetonyl ester 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: 99.0%

benzoyl chloride (98-88-4) + hydroxy-2-propanone (116-09-6) → 2-oxopropyl benzoate (6656-60-6)

Guidance literature:

With dmap; triethylamine; In dichloromethane; at 25 ℃; for 1h;

DOI:10.1055/s-1998-2065

Reference yield: 99.0%

acetone (67-64-1) + benzoic acid (65-85-0,8013-63-6) → 2-oxopropyl benzoate (6656-60-6)

Guidance literature:

With sodium chlorite; potassium iodide; at 100 ℃; for 24h; Reagent/catalyst; Temperature; Catalytic behavior; Schlenk technique;

DOI:10.1055/a-1336-5720

Reference yield: 99.0%

propargyl alcohol (107-19-7) + benzoic acid (65-85-0,8013-63-6) → 2-oxopropyl benzoate (6656-60-6)

Guidance literature:

With dichlororuthenium(II) (p-cymene)(1,3,5-triaza-7-phosphaadamantane);

DOI:10.1007/s13738-015-0732-7

upstream raw materials:

2-hydroxypropyl benzoate

Potassium benzoate

ethanol

chloroacetone

Downstream raw materials:

2-methyl-1,2-butanediol

3-phenylpentan-3-ol

(S)-1-O-benzoyl-1,2-dihydroxypropane

5-benzoyloxy-2,4-dioxo-valeric acid ethyl ester

Refernces

• 1、 -. "Method for synthesizing 2, 4-dimethyl pyrimidine-5-alcohol serving as intermediate of Leibolifera". Paragraph 0036-0039; 0044-0046. . Retrieved 2021/08/07.
• 2、 Zhou, Xiao-Yu,Chen, Xia,Liu, Hai-Long. "KI catalyzed C–H functionalization of acetone for the synthesis of 2-oxopropyl hetero-aromatic carboxylates". supporting information. p. 1556 - 1563. Retrieved 2021/03/15.