2-Butoxyethyl benzoate

Base Information

• Chemical Name: 2-Butoxyethyl benzoate
• CAS No.: 5451-76-3
• Molecular Formula: C13H18 O3
• Molecular Weight: 222.284
• Hs Code.: 2916310090
• European Community (EC) Number: 226-685-8
• NSC Number: 21857
• UNII: GXR433LN7T
• DSSTox Substance ID: DTXSID50863546
• Nikkaji Number: J210.500D
• Wikidata: Q82854459
• Mol file: 5451-76-3.mol

Synonyms:2-Butoxyethyl benzoate;5451-76-3;2-Butoxyethanol benzoate;Ethanol, 2-butoxy-, benzoate;Benzoic acid, 2-butoxyethyl ester;Ethanol, 2-butoxy-, 1-benzoate;GXR433LN7T;NSC-21857;AI3-30512;butoxyethyl benzoate;UNII-GXR433LN7T;SCHEMBL3754136;NMBQBIACXMPEQB-UHFFFAOYSA-;DTXSID50863546;NSC21857;EINECS 226-685-8;NSC 21857;AS-76358;D93470

Chemical Property of 2-Butoxyethyl benzoate

Chemical Property:

• Vapor Pressure: 0.00367mmHg at 25°C
• Boiling Point: 281°Cat760mmHg
• Flash Point: 112.9°C
• PSA: 35.53000
• Density: 1.028g/cm³
• LogP: 2.51600
• Water Solubility.: 106mg/L at 20℃
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 8
• Exact Mass: 222.125594432
• Heavy Atom Count: 16
• Complexity: 186

Purity/Quality:

99.9% ^*data from raw suppliers

2-butoxyethyl benzoate AldrichCPR ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-Butoxyethyl benzoate

There total 4 articles about 2-Butoxyethyl 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: 12.0%

bromobenzene (108-86-1,52753-63-6) + 2-Butoxyethanol (111-76-2,9004-77-7) + carbon monoxide (201230-82-2) → 1-benzoyloxy-2-butoxy-ethane (5451-76-3) + benzoic acid (65-85-0,8013-63-6)

Guidance literature:

With tert-Amyl alcohol; sodium hydride; cobalt(II) acetate; In tetrahydrofuran; at 40 ℃; for 22h; under 760 Torr; Irradiation;

DOI:10.1021/jo00131a005

Reference yield:

2-Butoxyethanol (111-76-2,9004-77-7) + benzoic acid (65-85-0,8013-63-6) → 1-benzoyloxy-2-butoxy-ethane (5451-76-3)

Guidance literature:

With dibutyltin dilaurate; at 160 ℃; for 8h; Temperature; Reagent/catalyst;

Reference yield:

benzoyl chloride (98-88-4) → 1-benzoyloxy-2-butoxy-ethane (5451-76-3)

Guidance literature:

With pyridine;

DOI:10.1021/ja01350a034

upstream raw materials:

bromobenzene

2-Butoxyethanol

carbon monoxide

benzoyl chloride

Refernces

• 1、 Marchal, Joel,Bodiguel, Jacques,Fort, Yves,Caubere, Paul. "A New Indirect Application of Aggregative Activation: Synthesis of Esters by Cobalt-Catalyzed Carbonylation of Aryl, Heterocyclic, and Vinyl Halides under Atmospheric Pressure". . p. 8336 - 8340. Retrieved 2007/10/02.