ButylFormate

Base Information

• Chemical Name: ButylFormate
• CAS No.: 589-40-2
• Deprecated CAS: 133399-22-1
• Molecular Formula: C5H10 O2
• Molecular Weight: 102.133
• European Community (EC) Number: 611-764-5
• NSC Number: 8430
• DSSTox Substance ID: DTXSID80862249
• Nikkaji Number: J95.001G
• Wikidata: Q60240552
• Mol file: 589-40-2.mol

Synonyms:Formicacid, sec-butyl ester (7CI,8CI); sec-Butyl alcohol, formate (6CI);1-Methylpropyl formate; NSC 8430; sec-Butyl formate

Chemical Property of ButylFormate

Chemical Property:

• Vapor Pressure: 38.2mmHg at 25°C
• Melting Point: -93.85°C (estimate)
• Refractive Index: 1.3865
• Boiling Point: 99.5°Cat760mmHg
• Flash Point: 3.5°C
• PSA: 26.30000
• Density: 0.887g/cm³
• LogP: 1.59380
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 102.068079557
• Heavy Atom Count: 7
• Complexity: 52

Purity/Quality:

98.5% ^*data from raw suppliers

SEC-BUTYL FORMATE 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

Technology Process of ButylFormate

There total 7 articles about ButylFormate 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: 80.0%

benzoyl chloride (98-88-4) + N,N-dimethyl-formamide (68-12-2,33513-42-7) + iso-butanol (78-92-2,15892-23-6) → s-butyl chloride (78-86-4,53178-20-4) + sec-butyl formate (589-40-2,133399-22-1) + s-butyl benzoate (4909-81-3,5519-33-5,5556-97-8,3306-36-3)

Guidance literature:

at 80 ℃; for 3.75h;

Reference yield: 35.2%

formic acid (64-18-6) + iso-butanol (78-92-2,15892-23-6) → sec-butyl formate (589-40-2,133399-22-1)

Guidance literature:

With boron trioxide; toluene-4-sulfonic acid; In dichloromethane; for 1h; Heating;

Reference yield:

tri-sec-butyl orthoformate (16754-48-6,17159-00-1) → sec-butyl formate (589-40-2,133399-22-1) + Di(s-butyl) carbonate (623-63-2) + butanone (78-93-3) + n-butane (106-97-8,9003-29-6,9021-92-5)

Guidance literature:

With di-tert-butyl peroxide; In chlorobenzene; at 140 ℃; for 4h; Kinetics; Mechanism; Product distribution; various temperatures, rates of formation;

upstream raw materials:

formic acid

(S)-2-butanol

iso-butanol

tri-sec-butyl orthoformate

Downstream raw materials:

formic acid

iso-butanol

ethylene glycol diformate

diethylene glycol diformate ester

Refernces

• 1、 -. "PROCESS FOR MAKING FORMIC ACID UTILIZING LOWER-BOILING FORMATE ESTERS". Paragraph 00184; 00185. . Retrieved 2019/02/15.
• 2、 Carlson, Charles G.,Hall, Judith E.,Huang, Yan Y.,Kotila, Sirpa,Rauk, Arvi,Tavares, Donald F.. "The preparation of esters of formic acid using boron oxide". . p. 2461 - 2463. Retrieved 2007/10/02.