3,5-Heptanedione

Base Information

• Chemical Name: 3,5-Heptanedione
• CAS No.: 7424-54-6
• Molecular Formula: C7H12O2
• Molecular Weight: 128.171
• Hs Code.: 29141900
• European Community (EC) Number: 231-054-5
• UNII: Q3B558E3VY
• DSSTox Substance ID: DTXSID1064669
• Nikkaji Number: J37.601I
• Wikidata: Q27286956
• Mol file: 7424-54-6.mol

Synonyms:3,5-Heptanedione;heptane-3,5-dione;7424-54-6;Dipropionylmethane;UNII-Q3B558E3VY;Q3B558E3VY;EINECS 231-054-5;3,5-Heptandione;3,5-heptane dione;MFCD00015186;3,5- Heptanedione;3,5-Heptanedione, 97%;SCHEMBL93369;DTXSID1064669;AMY8840;GEO-02700;AKOS004115517;CS-W013466;GS-3720;FT-0614742;H1395;3,5-Heptanedione, purum, >=95.0% (GC);EN300-70185;O11824;J-511378;Q27286956

Chemical Property of 3,5-Heptanedione

Chemical Property:

• Appearance/Colour: clear colorless liquid
• Vapor Pressure: 0.0308mmHg at 25°C
• Melting Point: 26.25°C (estimate)
• Refractive Index: n20/D 1.456(lit.)
• Boiling Point: 183.1 °C at 760 mmHg
• PKA: 9.63±0.10(Predicted)
• Flash Point: 63.4 °C
• PSA: 34.14000
• Density: 0.926 g/cm³
• LogP: 1.33470
• Storage Temp.: Inert atmosphere,Room Temperature
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 128.083729621
• Heavy Atom Count: 9
• Complexity: 102

Purity/Quality:

99% ^*data from raw suppliers

Heptane-3,5-dione ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 23-24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCC(=O)CC(=O)CC
• Uses: Enantioselective conjugate addition of 1,3-dicarbonyls to nitroolefins via nickel (II)-diamine catalysis.1 3,5-Heptanedione has been used in:preparation of 3,5-diethylpyrazole hydrochlorideenantioselective conjugate addition of 1,3-dicarbonyls to nitroolefins via nickel(II)-diamine catalysis

Technology Process of 3,5-Heptanedione

There total 22 articles about 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: 72.4%

propanoic acid methyl ester (554-12-1) + butanone (78-93-3) → 3,5-heptanedione (7424-54-6)

Guidance literature:

With potassium tert-butylate; In tert-butyl methyl ether; at 35 ℃; for 2h; Solvent; Reagent/catalyst;

Reference yield: 61.0%

4-diazo-5-hydroxy-3-heptanone → 3,5-heptanedione (7424-54-6)

Guidance literature:

In tetrahydrofuran; water; Irradiation;

Reference yield: 59.0%

C5H5O2(3-)*2Li(1+)*Na(1+) (56580-16-6) + methyl iodide (74-88-4) → 3,5-heptanedione (7424-54-6)

Guidance literature:

at 20 ℃; for 1.5h;

DOI:10.1021/ja00526a069

upstream raw materials:

carbon suboxide

ethyllithium

ethylmagnesium bromide

vinyl acetate

Downstream raw materials:

2-(Cyanamino)-4,6-diethylpyrimidin

6-ethyl-4-hydroxy-3-methyl-2H-pyran-2-one

4-(6-phenylhexyl)-3,5-heptanedione

4-<6-(p-Tolyl)-3-hexenyl>-3,5-heptandion

Refernces

• 1、 -. "Preparation method of medical intermediate 3,5-heptadione". Paragraph 0021; 0031. . Retrieved 2018/04/26.
• 2、 -. "Preparation process of 3,5-heptadione". Paragraph 0019; 0020; 0021; 0022; 0023; 0024. . Retrieved 2017/08/31.