1-Acetoxy-1,3-butadiene

Base Information

• Chemical Name: 1-Acetoxy-1,3-butadiene
• CAS No.: 35694-20-3
• Molecular Formula: C₆H₈O₂
• Molecular Weight: 112.128
• European Community (EC) Number: 216-159-6
• UNII: 4B2X0YSB2H
• DSSTox Substance ID: DTXSID00189208
• Nikkaji Number: J276.817H,J40.566C
• Wikidata: Q27259361
• Mol file: 35694-20-3.mol

Synonyms:1-Acetoxy-1,3-butadiene;1515-76-0;1,3-Butadienyl acetate;1,3-BUTADIEN-1-OL, ACETATE;1,3-Butadienyl acetate, (1E)-;[(1E)-buta-1,3-dienyl] acetate;trans-1-Acetoxybutadiene;Acetic acid, 1,3-butadienyl ester;1-Acetoxybutadiene;BRN 1743394;trans-1-Acetoxy-1,3-butadiene;1,3-Butadien-1-ol, 1-acetate;(1E)-1,3-butadien-1-ol acetate;1,3-Butadienylester kyseliny octove;EINECS 216-159-6;UNII-4B2X0YSB2H;4B2X0YSB2H;1,3-Butadien-1-ol, acetate, (1E)-;UNII-N96404R1FH;1,3-Butadien-1-ol, 1-acetate, (1E)-;(1E)-1,3-Butadienyl acetate;35694-20-3;1,3-Butadienylester kyseliny octove [Czech];3-02-00-00295 (Beilstein Handbook Reference);Butadienyl acetate;Acetic acid-1,3-butadienyl;SCHEMBL973840;(E)-buta-1,3-dienyl acetate;DTXSID00189208;NMQQBXHZBNUXGJ-SNAWJCMRSA-N;N96404R1FH;(1E)-1,3-Butadienyl acetate #;?1-ACETOXY-1,3-BUTADIENE;BAA51576;MFCD00008714;AKOS015903637;1-Acetoxy-1,3-butadiene, cis + trans;LS-45378;Q27259361

Chemical Property of 1-Acetoxy-1,3-butadiene

Chemical Property:

• XLogP3: 1.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 112.052429494
• Heavy Atom Count: 8
• Complexity: 114

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(=O)OC=CC=C
• Isomeric SMILES: CC(=O)O/C=C/C=C

Technology Process of 1-Acetoxy-1,3-butadiene

There total 12 articles about 1-Acetoxy-1,3-butadiene 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: 80.4%

acetic anhydride (108-24-7) + crotonaldehyde (123-73-9,4170-30-3) → 1-acetoxybuta-1,3-diene (1515-76-0,35694-19-0,35694-20-3)

Guidance literature:

With dmap; triethylamine; In neat (no solvent); at 20 ℃; for 24h; Inert atmosphere; Schlenk technique;

DOI:10.1055/s-0034-1378230

Reference yield: 69.0%

acetyl chloride (75-36-5) + crotonaldehyde (123-73-9,4170-30-3) → 1-acetoxybuta-1,3-diene (1515-76-0,35694-19-0,35694-20-3)

Guidance literature:

With potassium tert-butylate; In tetrahydrofuran; at -78 ℃; for 1h;

DOI:10.1016/j.bmcl.2012.01.006

Reference yield: 58.0%

trans-Crotonaldehyde (123-73-9,4170-30-3) + Isopropenyl acetate (108-22-5) → 1-acetoxybuta-1,3-diene (1515-76-0,35694-19-0,35694-20-3)

Guidance literature:

at 80 ℃;

DOI:10.1016/S0040-4039(96)02017-5

upstream raw materials:

trans-Crotonaldehyde

Isopropenyl acetate

acetic anhydride

crotonaldehyde

Downstream raw materials:

1-acetoxy-5-hydroxy-9,10-dioxo-1,4,4a,9,9a,10-hexahydroanthracene

1-acetoxy-8-hydroxy-9,10-dioxo-1,4,4a,9,9a,10-hexahydroanthracene

2,3-dimethoxy-1,4-naphthoquinone

N,N'-(naphthalene-1,4-diyl)bis(4-chlorobenzenesulfonamide)

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