4-Acetoxybutyraldehyde

Base Information

• Chemical Name: 4-Acetoxybutyraldehyde
• CAS No.: 6564-95-0
• Molecular Formula: C6H10O3
• Molecular Weight: 130.144
• DSSTox Substance ID: DTXSID60451574
• Nikkaji Number: J1.136.716J
• Wikidata: Q82271654
• Mol file: 6564-95-0.mol

Synonyms:4-oxobutyl acetate;4-acetoxybutyraldehyde;6564-95-0;4-acetoxybutanal;Butanal, 4-(acetyloxy)-;SCHEMBL709300;acetic acid 4-oxo-butyl ester;acetic acid (4-oxo)butyl ester;DTXSID60451574;OZTUJRSHRYXRFW-UHFFFAOYSA-N;AM10056

Chemical Property of 4-Acetoxybutyraldehyde

Chemical Property:

• Boiling Point: 59-60 °C(Press: 1 Torr)
• PSA: 43.37000
• Density: 1.0612 g/cm3
• LogP: 0.52860
• XLogP3: -0.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 130.062994177
• Heavy Atom Count: 9
• Complexity: 98.5

Purity/Quality:

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

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)OCCCC=O

Technology Process of 4-Acetoxybutyraldehyde

There total 3 articles about 4-Acetoxybutyraldehyde 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: 77.6%

Allyl acetate (591-87-7) + carbon monoxide (201230-82-2) → 4-oxobutyl acetate (6564-95-0) + 2-methyl-3-acetoxypropionaldehyde (54209-61-9,175022-28-3,175022-29-4)

Guidance literature:

With 1,1'-bis-(diphenylphosphino)ferrocene; hydrogen; acetylacetonatodicarbonylrhodium(l); In toluene; at 65 ℃; under 10069 - 11103.3 Torr; Product distribution / selectivity; Autoclave;

Reference yield:

Allyl acetate (591-87-7) + carbon monoxide (201230-82-2) → 1-Propyl acetate (109-60-4) + 4-oxobutyl acetate (6564-95-0) + (S)-2-methyl-3-oxopropyl acetate + (R)-2-methyl-3-oxopropyl acetate

Guidance literature:

With hydrogen; tin(ll) chloride; chiral (diphosphinite derivative)platinum; In dichloromethane; at 40 ℃; for 64h; under 15001.2 Torr;

DOI:10.1002/hlca.200690156

Reference yield:

but-3-yn-1-yl acetate (56703-55-0) → 4-oxobutyl acetate (6564-95-0) + 1-acetoxybutan-3-one (10150-87-5)

Guidance literature:

With water; ruthenium-based phosphine complex; In acetone; at 120 ℃; for 28h;

DOI:10.1002/anie.200503826

upstream raw materials:

Allyl acetate

carbon monoxide

but-3-yn-1-yl acetate

Downstream raw materials:

4-acetoxybutyric acid

heptene-4 ol-1

(E)-undec-4-en-1-ol

(Z)-undec-4-en-1-ol