1-Hydroxybut-3-en-2-one

Base Information

• Chemical Name: 1-Hydroxybut-3-en-2-one
• CAS No.: 52642-66-7
• Molecular Formula: C4H6O2
• Molecular Weight: 86.0904
• DSSTox Substance ID: DTXSID10494754
• Nikkaji Number: J1.691.572F
• Wikidata: Q82342358
• Mol file: 52642-66-7.mol

Synonyms:HMVK cpd;hydroxymethyl vinyl ketone;hydroxymethylvinyl ketone

Chemical Property of 1-Hydroxybut-3-en-2-one

Chemical Property:

• PSA: 37.30000
• LogP: -0.26620
• XLogP3: -0.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 86.036779430
• Heavy Atom Count: 6
• Complexity: 65.9

Purity/Quality:

98% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C=CC(=O)CO
• Uses: Hydroxymethyl Vinyl Ketone is a butadiene metabolite.

Technology Process of 1-Hydroxybut-3-en-2-one

There total 3 articles about 1-Hydroxybut-3-en-2-one 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:

3,4-butenediol (497-06-3,86161-40-2) → hydroxymethylvinyl ketone (52642-66-7) + 1-Hydroxy-2-butanone (5077-67-8)

Guidance literature:

With GLUTATHIONE; horse liver alcohol dehydrogenase; In water; at 37 ℃; for 0.05h; pH=7.4; Further Variations:; Reagents; Enzyme kinetics; Product distribution; Enzymatic reaction;

DOI:10.1021/tx960090e

Reference yield:

(2S)-but-3-ene-1,2-diol (62214-39-5,86161-40-2) → hydroxymethylvinyl ketone (52642-66-7) + 1-Hydroxy-2-butanone (5077-67-8)

Guidance literature:

With horse liver alcohol dehydrogenase; In water; at 37 ℃; for 0.05h; pH=7.4; Enzyme kinetics; Product distribution; Enzymatic reaction;

DOI:10.1021/tx960090e

Reference yield:

(R)-(+)-3,4-dihydroxy-1-butene (86106-09-4,86161-40-2) → hydroxymethylvinyl ketone (52642-66-7) + 1-Hydroxy-2-butanone (5077-67-8)

Guidance literature:

With horse liver alcohol dehydrogenase; In water; at 37 ℃; for 0.05h; pH=7.4; Enzyme kinetics; Product distribution; Enzymatic reaction;

DOI:10.1021/tx960090e

upstream raw materials:

3,4-butenediol

(2S)-but-3-ene-1,2-diol

(R)-(+)-3,4-dihydroxy-1-butene

Downstream raw materials:

4-<(Phenylmethyl)thio>-1-hydroxy-2-butanone

[2-(1H-Imidazol-4-yl)-ethyl]-dimethyl-amine

1,2-dihydroxybutane

N-benzyl-N-(4-hydroxy-3-oxobutyl)-2-nitrobenzenesulfonamide

Refernces

• 1、 Kemper, Raymond A.,Elfarra, Adnan A.. "Oxidation of 3-butene-1,2-diol by alcohol dehydrogenase". . p. 1127 - 1134. Retrieved 2007/10/03.