1-Phenyl-2-(propan-2-yl)butane-1,3-dione

Base Information

• Chemical Name: 1-Phenyl-2-(propan-2-yl)butane-1,3-dione
• CAS No.: 63024-80-6
• Molecular Formula: C13H16O2
• Molecular Weight: 204.269
• DSSTox Substance ID: DTXSID20495732
• Nikkaji Number: J2.367.870E
• Mol file: 63024-80-6.mol

Synonyms:63024-80-6;1-Phenyl-2-(propan-2-yl)butane-1,3-dione;isopropyl acetyl acetophenone;SCHEMBL11664705;DTXSID20495732;VJAZRKSEEOLRPX-UHFFFAOYSA-N

Chemical Property of 1-Phenyl-2-(propan-2-yl)butane-1,3-dione

Chemical Property:

• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 204.115029749
• Heavy Atom Count: 15
• Complexity: 237

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 1-Phenyl-2-(propan-2-yl)butane-1,3-dione

There total 5 articles about 1-Phenyl-2-(propan-2-yl)butane-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: 73.0%

4-methyl-pent-3-en-2-one (141-79-7) + benzaldehyde (100-52-7) → 2-isopropyl-1-phenylbutane-1,3-dione (63024-80-6)

Guidance literature:

[Ru(H)Cl(CO)(PPh₃)3]; In benzene; for 5h; Heating;

DOI:10.1002/anie.200701005

Reference yield:

2-iodo-propane (75-30-9) + sodium benzoylacetonate → 2-isopropyl-1-phenylbutane-1,3-dione (63024-80-6)

Guidance literature:

at 150 ℃;

DOI:10.1021/ja01371a029

Reference yield:

syn-4-methyl-3-(phenylhydroxymethyl)-2-pentanone (71686-80-1,71686-81-2,91660-91-2,136598-42-0) → 2-isopropyl-1-phenylbutane-1,3-dione (63024-80-6)

Guidance literature:

With manganese(IV) oxide; In benzene;

DOI:10.1016/0040-4020(79)80083-6

upstream raw materials:

2-iodo-propane

syn-4-methyl-3-(phenylhydroxymethyl)-2-pentanone

erythro-3-(1'-Hydroxybenzyl)-4-methylpentan-2-on

1-phenylbutan-1,3-dione

Downstream raw materials:

3-methyl-1-phenylbutan-1-one

ethyl acetate