2,6-Dimethyl-3,5-heptanedione

Base Information

• Chemical Name: 2,6-Dimethyl-3,5-heptanedione
• CAS No.: 18362-64-6
• Molecular Formula: C9H16O2
• Molecular Weight: 156.225
• Hs Code.: 29141990
• European Community (EC) Number: 242-234-8
• DSSTox Substance ID: DTXSID80879615
• Nikkaji Number: J266.134I
• Wikidata: Q82861724
• Mol file: 18362-64-6.mol

Synonyms:2,6-Dimethyl-3,5-heptanedione;18362-64-6;2,6-Dimethylheptane-3,5-dione;3,5-Heptanedione, 2,6-dimethyl-;EINECS 242-234-8;Diisobutyrylmethane;MFCD00015040;SCHEMBL181668;2,6-dimethyl-3,5-heptandione;AMY3880;DTXSID80879615;2,6-dimethyl-heptane-3,5-dione;AKOS004115273;CS-W017999;AS-47892;SY010595;A4059;D2413;FT-0610686;F16709

Chemical Property of 2,6-Dimethyl-3,5-heptanedione

Chemical Property:

• Appearance/Colour: Clear colorless to light yellow liquid
• Vapor Pressure: 0.00713mmHg at 25°C
• Refractive Index: 1.4575-1.4595
• Boiling Point: 211.8 °C at 760 mmHg
• PKA: 10.30±0.10(Predicted)
• Flash Point: 75.8 °C
• PSA: 34.14000
• Density: 0.907 g/cm³
• LogP: 1.82670
• Storage Temp.: 2-8°C
• Water Solubility.: Slightly Soluble in water. (3.9 g/L) (25°C)
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 156.115029749
• Heavy Atom Count: 11
• Complexity: 139

Purity/Quality:

98%,99%, ^*data from raw suppliers

2,6-Dimethyl-3,5-heptanedione >97.0%(GC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 37/39-26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)C(=O)CC(=O)C(C)C
• Uses: Metal chelating agent; preparation of metal diketonates for MOCVD 2,6-Dimethyl-3,5-heptanedione is a metal chelating agent and it is used in the preparation of metal diketonates for Metal-Organic Chemical Vapor Deposition (MOCVD).

Technology Process of 2,6-Dimethyl-3,5-heptanedione

There total 8 articles about 2,6-Dimethyl-3,5-heptanedione 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:

3-methyl-butan-2-one (563-80-4) + Ethyl isobutyrate (97-62-1) → 2,6-dimethyl-3,5-heptanedione (18362-64-6)

Guidance literature:

With sodium;

DOI:10.1021/ja01243a039

Reference yield:

Ru(COD)(methallyl)2 + 2-Methylpropionic anhydride (97-72-3) + diethyl malonate (105-53-3) → 2,6-dimethyl-3,5-heptanedione (18362-64-6) + (3R,5R)-(+)-2,6-dimethyl-3,5-heptanediol (128899-83-2)

Guidance literature:

With nitrogen; In methanol;

Reference yield:

3-methyl-butan-2-one (563-80-4) + phenyl isobutyrate (20279-29-2) → 2,6-dimethyl-3,5-heptanedione (18362-64-6)

Guidance literature:

Multistep reaction; (i) LiNH₂, Et₂O, (ii) /BRN= 2083885/;

DOI:10.1039/jr9620002153

upstream raw materials:

2-Methylpropionic anhydride

diethyl malonate

3-methyl-butan-2-one

Ethyl isobutyrate

Downstream raw materials:

(5-Hydroxy-3,5-diisopropyl-4,5-dihydro-pyrazol-1-yl)-phenyl-methanone

2-Benzylthio-4,6-diisopropylpyrimidin

[Ni(2,6-dimethyl-3,5-heptanedionate)(N,N,N',N'-tetramethylethylenediamine)]BPh₄

[Ni(2,6-dimethyl-3,5-heptanedionate)(1,2-dipiperidinoethane)]BPh₄

Refernces

• 1、 Gumbel, Gerhard,Elias, Horst. "Kinetics and mechanism of ligand substitution in β-diketone complexes of iron(III). Solvolysis controlling the substitution process in alcohol media". . p. 97 - 106. Retrieved 2008/10/08.
• 2、 -. "Ligands for asymmetric catalysis". . . Retrieved 2008/06/13.