(3R,4R)-3,4-Diethylhexane-2,5-dione

Base Information

• Chemical Name: (3R,4R)-3,4-Diethylhexane-2,5-dione
• CAS No.: 34506-20-2
• Molecular Formula: C10H18O2
• Molecular Weight: 170.2487
• UNII: 6C026O184R
• DSSTox Substance ID: DTXSID30188067
• Nikkaji Number: J436.590I
• Wikidata: Q27264465

Synonyms:(3R,4R)-3,4-Diethylhexane-2,5-dione;UNII-6C026O184R;3,4-Diethyl-2,5-hexanedione, (R,R)-(+/-)-;6C026O184R;34506-20-2;DTXSID30188067;(R,R)-(+/-)-3,4-diethyl-2,5-hexanedione;3,4-DIETHYL-2,5-HEXANEDIONE, (+/-)-;Q27264465;2,5-HEXANEDIONE, 3,4-DIETHYL-, (3R,4R)-REL-;2,5-HEXANEDIONE, 3,4-DIETHYL-, (R*,R*)-(+/-)-

Chemical Property of (3R,4R)-3,4-Diethylhexane-2,5-dione

Chemical Property:

• Vapor Pressure: 0.0202mmHg at 25°C
• Boiling Point: 251.6°Cat760mmHg
• Flash Point: 92.6°C
• Density: 0.902g/cm³
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 170.130679813
• Heavy Atom Count: 12
• Complexity: 153

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCC(C(CC)C(=O)C)C(=O)C
• Isomeric SMILES: CC[C@H]([C@@H](CC)C(=O)C)C(=O)C

Technology Process of (3R,4R)-3,4-Diethylhexane-2,5-dione

There total 2 articles about (3R,4R)-3,4-Diethylhexane-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: 24.0%

2-Pentanone (107-87-9) → meso-3,4-diethyl-hexane-2,5-dione (34506-19-9) + racem. 3,4-diethyl-hexane-2,5-dione (34506-20-2)

Guidance literature:

With lead dioxide; Heating;

DOI:10.1021/jo00355a010

Reference yield:

acetic acid (64-19-7,77671-22-8) + methyl vinyl ketone (78-94-4,25038-87-3) → racem. 3,4-diethyl-hexane-2,5-dione (34506-20-2)

Guidance literature:

Multistep reaction; (i) (anodic oxidation), aq. MeCN, (ii) /BRN= 506021/;

DOI:10.1039/c29710001369

Reference yield:

racem. 3,4-diethyl-hexane-2,5-dione (34506-20-2) + benzylamine (100-46-9) → 1-benzyl-3,4,-diethyl-2,5-dimethylpyrrole (99902-12-2)

Guidance literature:

In cyclohexane; at 30 ℃; Rate constant;

DOI:10.1021/jo00355a010

upstream raw materials:

acetic acid

methyl vinyl ketone

2-Pentanone

Downstream raw materials:

1-benzyl-3,4,-diethyl-2,5-dimethylpyrrole

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