But-1-ene-1,3-dione

Base Information

• Chemical Name: But-1-ene-1,3-dione
• CAS No.: 691-45-2
• Molecular Formula: C4H4O2
• Molecular Weight: 84.0746
• DSSTox Substance ID: DTXSID70505416
• Nikkaji Number: J397.996B
• Mol file: 691-45-2.mol

Synonyms:but-1-ene-1,3-dione;691-45-2;Acetylketene;1-butene-1,3-dione;DTXSID70505416;BWRFQFVRMJWEQW-UHFFFAOYSA-N;AKOS015950715;A835770

Chemical Property of But-1-ene-1,3-dione

Chemical Property:

• XLogP3: 0.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 84.021129366
• Heavy Atom Count: 6
• Complexity: 98.1

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)C=C=O

Technology Process of But-1-ene-1,3-dione

There total 6 articles about But-1-ene-1,3-dione 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:

2,2,6-trimethyl-4H-1,3-dioxin-4-one (5394-63-8) → ethyl (Z)-3-hydroxy-2-butenoate (57031-90-0) + acetylketene (691-45-2) + Dehydracetic acid (520-45-6,53488-80-5)

Guidance literature:

Product distribution; pyrolysis at various conditions;

DOI:10.1021/jo00007a008

Reference yield:

Ethoxyvinylketene (171085-78-2) → ethene (74-85-1) + acetylketene (691-45-2)

Guidance literature:

at 600 - 920 ℃; flash vacuum thermolysis;

DOI:10.1002/chem.19970030212

Reference yield:

ethyl 2,3-butadienoate (14369-81-4) → ethene (74-85-1) + butadiene monoxide (50888-73-8) + acetylketene (691-45-2) + acetaldehyde (75-07-0,9002-91-9) + Ethoxyvinylketene (171085-78-2) + prop-1-yne (74-99-7)

Guidance literature:

at 850 ℃; Mechanism; other acylallenes, flash vacuum thermolysis;

DOI:10.1021/jo972137m

upstream raw materials:

2,2,6-trimethyl-4H-1,3-dioxin-4-one

Ethoxyvinylketene

ethyl 2,3-butadienoate

3-ethoxy-2-cyclobuten-1-one

Downstream raw materials:

3-Acetyl-1-[bis-(4-methoxy-phenyl)-methyl]-4-[(S)-1-(1-ethoxy-ethoxy)-ethyl]-azetidin-2-one

(3S,4S)-3-acetyl-4-<(S)-1-benzyloxyethyl>-1-(di-p-anisylmethyl)-2-azetidinone

(3R,4R)-3-acetyl-4-<(S)-1-benzyloxyethyl>-1-(di-p-anisylmethyl)-2-azetidinone

(3R,4R)-3-Acetyl-4-((R)-1-benzyloxy-ethyl)-1-[bis-(4-methoxy-phenyl)-methyl]-azetidin-2-one