7-Phenylheptane-2,5-dione

Base Information

• Chemical Name: 7-Phenylheptane-2,5-dione
• CAS No.: 61363-11-9
• Molecular Formula: C13H16O2
• Molecular Weight: 204.269
• Hs Code.: 2914399090
• DSSTox Substance ID: DTXSID40390795
• Nikkaji Number: J698.889J
• Wikidata: Q82187832
• Mol file: 61363-11-9.mol

Synonyms:7-phenylheptane-2,5-dione;61363-11-9;7-PHENYL-HEPTANE-2,5-DIONE;7-phenyl-2,5-heptanedione;1-phenyl-heptane-3,6-dione;SCHEMBL8962348;DTXSID40390795;QOJXCPCFIDQVJB-UHFFFAOYSA-N;AKOS015965892

Chemical Property of 7-Phenylheptane-2,5-dione

Chemical Property:

• PSA: 34.14000
• LogP: 2.55750
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 204.115029749
• Heavy Atom Count: 15
• Complexity: 215

Purity/Quality:

≥99% ^*data from raw suppliers

7-Phenylheptane-2,5-dione 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(=O)CCC(=O)CCC1=CC=CC=C1

Technology Process of 7-Phenylheptane-2,5-dione

There total 18 articles about 7-Phenylheptane-2,5-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: 61.0%

3-phenyl-propionaldehyde (104-53-0) + methyl vinyl ketone (78-94-4,25038-87-3) → 7-Phenylheptane-2,5-dione (61363-11-9)

Guidance literature:

With 3-benzyl-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium chloride; triethylamine; In ethanol; at 80 ℃;

DOI:10.1039/c2ob25407g

Reference yield: 54.0%

propargyl benzene (10147-11-2) + methyl vinyl ketone (78-94-4,25038-87-3) → 7-Phenylheptane-2,5-dione (61363-11-9)

Guidance literature:

With [RuCl₂(dppm)(NCCH₃)2]; water; In 1,4-dioxane; at 100 ℃; for 24h;

DOI:10.1002/asia.201100266

Reference yield: 52.0%

cinnamoyl chloride (102-92-1,17082-09-6) + (E)-4-(Tri-n-butylstannyl)-3-buten-2-one (94806-25-4,107352-76-1,185107-87-3) → 7-Phenylheptane-2,5-dione (61363-11-9) + (1E)-1-Phenyl-1-heptene-3,6-dione (120760-00-1)

Guidance literature:

tetrakis(triphenylphosphine) palladium⁽⁰⁾; In 1,4-dioxane; Heating;

DOI:10.1021/jo00045a002

upstream raw materials:

phenethylmagnesium bromide

4-[(trimethylsilyl)oxy]pentanenitrile

(1E)-1-Phenyl-1-heptene-3,6-dione

3-phenyl-propionaldehyde

Downstream raw materials:

2-benzyl-3-methyl-2-cyclopenten-1-one

4-Phenyl-2-butanone

1-phenyl-3-butanol

4-Methyl-7-(2-phenylethyl)indene

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