1-(2-Hydroxy-5-methylphenyl)-3-phenylpropane-1,3-dione

Base Information

• Chemical Name: 1-(2-Hydroxy-5-methylphenyl)-3-phenylpropane-1,3-dione
• CAS No.: 29976-82-7
• Molecular Formula: C16H14O3
• Molecular Weight: 254.285
• Hs Code.: 2914310000
• European Community (EC) Number: 623-641-3
• DSSTox Substance ID: DTXSID80353081
• Nikkaji Number: J1.165.681A
• Wikidata: Q82130530
• Mol file: 29976-82-7.mol

Synonyms:1-(2-hydroxy-5-methylphenyl)-3-phenyl-1,3-propanedione;HMDB compound

Chemical Property of 1-(2-Hydroxy-5-methylphenyl)-3-phenylpropane-1,3-dione

Chemical Property:

• Vapor Pressure: 4.26E-09mmHg at 25°C
• Melting Point: 92-94 °C(lit.)
• Boiling Point: 455.7°Cat760mmHg
• PKA: 7.97±0.43(Predicted)
• Flash Point: 243.5°C
• PSA: 54.37000
• Density: 1.238g/cm³
• LogP: 3.15630
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 254.094294304
• Heavy Atom Count: 19
• Complexity: 331

Purity/Quality:

97% ^*data from raw suppliers

1-(2-Hydroxy-5-methylphenyl)-3-phenylpropane-1,3-dione 97% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1=CC(=C(C=C1)O)C(=O)CC(=O)C2=CC=CC=C2

Technology Process of 1-(2-Hydroxy-5-methylphenyl)-3-phenylpropane-1,3-dione

There total 25 articles about 1-(2-Hydroxy-5-methylphenyl)-3-phenylpropane-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: 78.0%

1-(2-benzoyloxy-5-methylphenyl)-ethanone (4010-19-9) → 1-(2-hydroxy-5-methylphenyl)-3-phenylpropane-1,3-dione (29976-82-7)

Guidance literature:

With potassium hydroxide; In methanol; at 50 ℃; for 0.25h;

Reference yield: 71.0%

2-(dimethyl(oxo)-λ6-sulfaneylidene)-1-phenylethan-1-one (20718-17-6) + 2-hydroxy-5-methylbenzaldehyde (613-84-3) → 1-(2-hydroxy-5-methylphenyl)-3-phenylpropane-1,3-dione (29976-82-7)

Guidance literature:

With dichloro(pentamethylcyclopentadienyl)rhodium (III) dimer; sodium acetate; In 1,2-dichloro-ethane; at 90 ℃; for 24h;

DOI:10.1002/adsc.201900276

Reference yield: 66.0%

5-methyl-2-hydroxyacetophenone (1450-72-2) + benzoic acid ethyl ester (93-89-0,99341-95-4) → 1-(2-hydroxy-5-methylphenyl)-3-phenylpropane-1,3-dione (29976-82-7)

Guidance literature:

With sodium hydride; In tetrahydrofuran; at 70 ℃; for 2h;

DOI:10.1021/acs.orglett.7b01531

upstream raw materials:

1-(2-benzoyloxy-5-methylphenyl)-ethanone

4-methylphenyl benzoylacetate

5-methyl-2-hydroxyacetophenone

benzoic acid ethyl ester

Downstream raw materials:

3-(2'-hydroxy-5'-methylphenyl)-5-phenylisoxazole

3-(α-hydroxyaminostryryl)-5-methylbenzisoxazole

6-methylflavone

5-(2-hydroxy-5-methylphenyl)-3-phenylisoxazole