2,4,5-Trihydroxybutyrophenone

Base Information

• Chemical Name: 2,4,5-Trihydroxybutyrophenone
• CAS No.: 1421-63-2
• Molecular Formula: C10H12 O4
• Molecular Weight: 196.203
• Hs Code.: 2914501900
• European Community (EC) Number: 215-824-8,447-000-0
• NSC Number: 73478
• UNII: KN729W3LR0
• DSSTox Substance ID: DTXSID2026232
• Nikkaji Number: J40.577I
• Wikidata: Q27282340
• Metabolomics Workbench ID: 47666
• ChEMBL ID: CHEMBL1531716
• Mol file: 1421-63-2.mol

Synonyms:1-butanone, 1-(2,4,5-trihydroxyphenyl);2',4',5'-trihydroxybutyrophenone;2,4,5-trihydroxybutyrophenone;5,6,7,8-erythro-tetrahydrobiopterin;5,6,7,8-tetrahydro-L-erythrobiopterin;5,6,7,8-tetrahydrobiopterin;5,6,7,8-tetrahydrobiopterin, (S-(R*,S*))-isomer;5,6,7,8-tetrahydrodictyopterin;6R-BH4;6R-L-erythro-5,6,7,8-tetrahydrobiopterin;D-threo-tetrahydrobiopterin;kuvan;phenylalanine hydroxylase cofactor;sapropterin;sapropterin dihydrochloride;tetrahydro-6-biopterin;tetrahydrobiopterin;THBP;trihydroxybutyrophenone

Chemical Property of 2,4,5-Trihydroxybutyrophenone

Chemical Property:

• Melting Point: 151-152 °C
• Refractive Index: 1.5480 (estimate)
• Boiling Point: 409.2°Cat760mmHg
• PKA: 7.72±0.25(Predicted)
• Flash Point: 215.4°C
• PSA: 77.76000
• Density: 1.314g/cm³
• LogP: 1.78620
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 196.07355886
• Heavy Atom Count: 14
• Complexity: 204

Purity/Quality:

99%, ^*data from raw suppliers

2',4',5'-Trihydroxybutyrophenone ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 43
• Safety Statements: 24-37

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Other Classes -> Aromatic Ketones
• Canonical SMILES: CCCC(=O)C1=CC(=C(C=C1O)O)O
• Uses: 2',4',5'-Trihydroxybutyrophenone is an antioxidant that is used alone or in combination with other permitted antioxidants. The total antioxidant content of a food containing the additive will not exceed 0.02% of the oil or fat content of the food, including the essential (volatile) oil content of the food. 1-(2,4,5-Trihydroxyphenyl)butan-1-one is an antioxidant; used in preparation method of environment-friendly organosilicon melamine resin. 2',4',5'-Trihydroxybutyrophenone can be used as antioxidant for polyolefins and paraffin waxes, food additive.

Technology Process of 2,4,5-Trihydroxybutyrophenone

There total 2 articles about 2,4,5-Trihydroxybutyrophenone 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:

1,2,4-tris-butyryloxy-benzene (111443-88-0) → 2,4,5-Trihydroxybutyrophenone (1421-63-2)

Guidance literature:

With aluminium trichloride; nitrobenzene;

Reference yield:

butanoic acid anhydride (106-31-0) + 1,2,4-Trihydroxybenzene (533-73-3) → 2,4,5-Trihydroxybutyrophenone (1421-63-2)

Guidance literature:

With aluminium trichloride; nitrobenzene;

Reference yield:

2,4,5-Trihydroxybutyrophenone (1421-63-2) + dimethyl sulfate (77-78-1) → 1-(2,4,5-trimethoxyphenyl)-1-butanone (2020-73-7)

Guidance literature:

With sodium hydroxide; In methanol;

DOI:10.1021/jm00332a013

upstream raw materials:

butanoic acid anhydride

1,2,4-Trihydroxybenzene

1,2,4-tris-butyryloxy-benzene

Downstream raw materials:

1-(2,4,5-trimethoxyphenyl)-1-butanone

1-(2-hydroxy-4,5-dimethoxyphenyl)butan-1-one