3-Hydroxybutyl acetate

Base Information

• Chemical Name: 3-Hydroxybutyl acetate
• CAS No.: 1851-86-1
• Molecular Formula: C6H12 O3
• Molecular Weight: 132.159
• Hs Code.: 2915390090
• European Community (EC) Number: 217-439-0
• DSSTox Substance ID: DTXSID40939926
• Nikkaji Number: J25.097J
• Mol file: 1851-86-1.mol

Synonyms:3-Hydroxybutyl acetate;1851-86-1;EINECS 217-439-0;acetic acid 3-hydroxy-butyl ester;Acetic acid 3-hydroxybutyl;1,3-butanediol 1-acetate;SCHEMBL48552;DTXSID40939926

Chemical Property of 3-Hydroxybutyl acetate

Chemical Property:

• Vapor Pressure: 2.25mmHg at 25°C
• Boiling Point: 142.6°Cat760mmHg
• Flash Point: 41.7°C
• PSA: 46.53000
• Density: 1.024g/cm³
• LogP: 0.32040
• XLogP3: 0.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 132.078644241
• Heavy Atom Count: 9
• Complexity: 90.3

Purity/Quality:

98%,99%, ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(CCOC(=O)C)O

Technology Process of 3-Hydroxybutyl acetate

There total 24 articles about 3-Hydroxybutyl acetate 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: 97.0%

1.3-butanediol (18826-95-4,107-88-0) + acetyl chloride (75-36-5) → butane-1,3-diol 1-acetate (1851-86-1) + 1,3-diacetoxybutane (1117-31-3)

Guidance literature:

With 2,4,6-trimethyl-pyridine; In dichloromethane; at -78 ℃; Yields of byproduct given;

DOI:10.1021/jo00067a005

Reference yield: 91.0%

1-Acetoxy-3-<(benzyloxy)methoxy>butane → butane-1,3-diol 1-acetate (1851-86-1)

Guidance literature:

With hydrogen; palladium on activated charcoal; In diethyl ether; for 1.16667h; under 1292.9 Torr;

DOI:10.1021/jo00113a037

Reference yield: 87.0%

1.3-butanediol (18826-95-4,107-88-0) + acetic anhydride (108-24-7) → butane-1,3-diol 1-acetate (1851-86-1)

Guidance literature:

With DBN; In ethyl acetate; at 20 ℃; Solvent; regioselective reaction; Green chemistry;

DOI:10.1002/ejoc.201900776

upstream raw materials:

1-acetoxybutan-3-one

1.3-butanediol

acetic anhydride

acetaldol

Downstream raw materials:

1-acetoxybutan-3-one

acetic acid 3-(2-benzoyl-4-ethyl-phenoxy)-butyl ester

acetic acid 3-(2-benzyl-4-ethyl-phenoxy)-butyl ester