sec-Butyl benzoate

Base Information

• Chemical Name: sec-Butyl benzoate
• CAS No.: 3306-36-3
• Molecular Formula: C₁₁H₁₄O₂
• Molecular Weight: 178.231
• European Community (EC) Number: 221-986-0
• NSC Number: 122573,21849
• DSSTox Substance ID: DTXSID00880763
• Nikkaji Number: J150.810E
• Wikidata: Q65225757
• Mol file: 3306-36-3.mol

Synonyms:sec-Butyl benzoate;butan-2-yl benzoate;3306-36-3;S-BUTYL BENZOATE;Benzoic acid, 1-methylpropyl ester;EINECS 221-986-0;AI3-30504;2-butyl benzoate;NSC21849;Sec-butyl benzoate #;1-Methylpropyl benzoate;SCHEMBL867792;LSLWNAOQPPLHSW-UHFFFAOYSA-;DTXSID00880763;NSC 21849;NSC-21849;NSC122573;AKOS006281617;NSC 122573;NSC-122573;LS-191174;FT-0693919

Chemical Property of sec-Butyl benzoate

Chemical Property:

• Vapor Pressure: 0.0366mmHg at 25°C
• Boiling Point: 241.1°Cat760mmHg
• Flash Point: 101.4°C
• PSA: 26.30000
• Density: 1.005g/cm³
• LogP: 2.64190
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 178.099379685
• Heavy Atom Count: 13
• Complexity: 160

Purity/Quality:

99% ^*data from raw suppliers

S-BUTYL BENZOATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(C)OC(=O)C1=CC=CC=C1

Technology Process of sec-Butyl benzoate

There total 50 articles about sec-Butyl 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: 94.0%

s-butyl chloride (78-86-4,53178-20-4) + dibenzoyl peroxide (94-36-0) → s-butyl benzoate (4909-81-3,5519-33-5,5556-97-8,3306-36-3)

Guidance literature:

With 1,10-Phenanthroline; oxygen; copper diacetate; sodium t-butanolate; In dimethyl sulfoxide; at 80 ℃; for 24h;

DOI:10.1016/j.tet.2013.11.085

Reference yield: 94.0%

benzoyl chloride (98-88-4) + iso-butanol (78-92-2,15892-23-6) → s-butyl benzoate (4909-81-3,5519-33-5,5556-97-8,3306-36-3)

Guidance literature:

In pyridine; at 20 ℃; for 2h;

DOI:10.1016/S0957-4166(02)00121-0

Reference yield: 93.0%

benzoic acid (65-85-0,8013-63-6) + iso-butanol (78-92-2,15892-23-6) → s-butyl benzoate (4909-81-3,5519-33-5,5556-97-8,3306-36-3)

Guidance literature:

With pyridine; 2,4,6-trinitrochlorobenzene; for 3h;

DOI:10.1246/bcsj.54.1470

upstream raw materials:

benzoyl chloride

iso-butanol

benzoic acid

O-benzoyl-N-iso-butylhydroxylamine

Downstream raw materials:

(S)-2-butanol

(2R)-butan-2-ol

(1S)-methylpropyl benzoate

(1R)-1-methylpropyl benzoate

Refernces

• 1、 Wang, Jingjing,Jiang, Feng,Tao, Chaofu,Yu, Han,Ruhlmann, Laurent,Wei, Yongge. "Oxidative esterification of alcohols by a single-side organically decorated Anderson-type chrome-based catalyst". supporting information. p. 2652 - 2657. Retrieved 2021/04/21.
• 2、 Hahnvajanawong, Viwat,Phungpis, Baramee. "N-Aroylbenzotriazoles as Efficient Reagents for o-Aroylation in Absence of Organic Solvent". . p. 2671 - 2674. Retrieved 2021/10/25.