Moniliformin

Base Information

• Chemical Name: Moniliformin
• CAS No.: 31876-38-7
• Deprecated CAS: 39284-13-4
• Molecular Formula: C4H2 O3
• Molecular Weight: 98.0581
• European Community (EC) Number: 636-113-2
• NSC Number: 292896
• UNII: G5JMQ8SDF8
• DSSTox Substance ID: DTXSID10185731
• Nikkaji Number: J20.107C
• Wikipedia: Moniliformin
• Wikidata: Q904389
• Metabolomics Workbench ID: 161528
• ChEMBL ID: CHEMBL1977616
• Mol file: 31876-38-7.mol

Synonyms:moniliformin;moniliformin, potassium salt;moniliformin, sodium salt

Chemical Property of Moniliformin

Chemical Property:

• Vapor Pressure: 0.00695mmHg at 25°C
• Melting Point: 163°C (rough estimate)
• Refractive Index: 1.4540 (estimate)
• Boiling Point: 239.6°Cat760mmHg
• PKA: -0.21±0.25(Predicted)
• Flash Point: 113°C
• PSA: 54.37000
• Density: g/cm³
• LogP: -0.41990
• XLogP3: -0.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 98.000393922
• Heavy Atom Count: 7
• Complexity: 166

Purity/Quality:

Moniliformin ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C(=O)C1=O)O
• Uses: Moniliformin is a toxic secondary metabolite of?Fusarium spp..

Technology Process of Moniliformin

There total 13 articles about Moniliformin 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: 100.0%

2,2,3-trimethoxy-3-cyclobuten-1-one (68057-55-6) → semisquaric acid (31876-38-7,39284-13-4)

Guidance literature:

With hydrogenchloride; In tetrahydrofuran; at 45 ℃; for 1h;

DOI:10.1021/jo01292a038

Reference yield: 100.0%

2,3,4-tri-tert-butoxycyclobutenone (66478-64-6) → semisquaric acid (31876-38-7,39284-13-4)

Guidance literature:

With trifluoroacetic acid; In pentane; at 6 ℃; for 18h;

DOI:10.1016/S0040-4039(00)86831-8

Reference yield: 96.0%

3-chloro-4-hydroxycyclobut-3-ene-1,2-dione (68057-72-7) → semisquaric acid (31876-38-7,39284-13-4)

Guidance literature:

With hydrogen; palladium on activated charcoal;

DOI:10.1055/s-1990-27025

upstream raw materials:

Ketene

1,1,2,2-tetramethoxyethylene

7,8-Carbonyldioxy-7,8-dichlor-2,5-dioxa-bicyclo<4.2.0>octan

2,2,3,3-Tetraethoxy-cyclobutanon

Downstream raw materials:

3-Cyclohexylmethoxy-cyclobut-3-ene-1,2-dione

Dibenzyl-amine; compound with 3-hydroxy-cyclobut-3-ene-1,2-dione

2,6-Dimethyl-phenylamine; compound with 3-hydroxy-cyclobut-3-ene-1,2-dione

3,4-Bis-(4-chloro-phenylsulfanyl)-cyclobut-3-ene-1,2-dione