2,6-Heptanedione

Base Information

• Chemical Name: 2,6-Heptanedione
• CAS No.: 13505-34-5
• Molecular Formula: C7H12O2
• Molecular Weight: 128.171
• Hs Code.: 2914190090
• European Community (EC) Number: 236-832-8
• NSC Number: 315627
• UNII: 5TGX4QZ67H
• DSSTox Substance ID: DTXSID90159233
• Nikkaji Number: J241.157A
• Wikidata: Q26841316
• Mol file: 13505-34-5.mol

Synonyms:2,6-Heptanedione;Heptane-2,6-dione;13505-34-5;2,6-Heptadione;1,3-Diacetylpropane;UNII-5TGX4QZ67H;5TGX4QZ67H;EINECS 236-832-8;NSC 315627;NSC-315627;NSC315627;SCHEMBL988309;CHEBI:89283;DTXSID90159233;AC9369;MFCD07437948;AKOS006285116;SY253771;FT-0763712;EN300-120018;A901567;Q26841316

Chemical Property of 2,6-Heptanedione

Chemical Property:

• Vapor Pressure: 0.173mmHg at 25°C
• Melting Point: 33.5°C
• Refractive Index: 1.413
• Boiling Point: 212.5 °C at 760 mmHg
• Flash Point: 76.1 °C
• PSA: 34.14000
• Density: 0.926 g/cm³
• LogP: 1.33470
• XLogP3: -0.1
• 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

2,?6-?Heptanedione ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)CCCC(=O)C
• Uses: 2,?6-?Heptanedione is one of the racemic products synthesised when an alkynl ketone is hydrated in MeCN-?H2O containing PdCl2(MeCN)?2 under ultrasound treatment to give diketones regioselectively

Technology Process of 2,6-Heptanedione

There total 57 articles about 2,6-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: 98.0%

tert-butyl 2-acetyl-5-oxohexanoate (35490-06-3) → 2,6-heptandione (13505-34-5)

Guidance literature:

With trifluoroacetic acid; at 20 ℃; for 0.5h;

DOI:10.1039/b605458g

Reference yield: 96.0%

N1,N5-dimethoxy-N1,N5-dimethylglutaramide (259236-21-0) → 2,6-heptandione (13505-34-5)

Guidance literature:

With ethylmagnesium bromide; In tetrahydrofuran; diethyl ether; at 0 - 20 ℃; for 2h;

DOI:10.1016/j.tetlet.2006.10.098

Reference yield: 95.0%

hepta-1,6-diyne (2396-63-6) → 2,6-heptandione (13505-34-5)

Guidance literature:

With (cyclohexylisocyanide)gold(I) chloride; water; potassium tetrakis(pentafluorophenyl)borate; In methanol; at 20 ℃; for 48h;

DOI:10.1039/c4gc01322k

upstream raw materials:

heptane-2,6-dione dioxime

1,7-dichloro-heptane-2,6-dione

6-hydroxyheptan-2-one

1,2-dimethylcyclopentene

Downstream raw materials:

2a,4a,7a-trimethyl-hexahydro-1,4-dioxa-7b-aza-cyclopenta[cd]indene

2-(3-methyl-2-ene-1-cyclohexylidene)malononitrile

7-Benzyloxy-6-hydroxy-6-methyl-heptan-2-one

heptane-2,6-diol

Refernces

• 1、 Overberger et al.. "-". . . Retrieved 1953.
• 2、 Larcheveque,M. et al.. "-". . p. 424 - 427. Retrieved 1977.
• 3、 Rocek,J.,Westheimer,F.H.. "-". . p. 2241 - 2246. Retrieved 1962.
• 4、 Shuikin,N.I. et al.. "-". . . Retrieved 1961.
• 5、 Danishefsky,Cavanaugh. "". . p. 520. Retrieved 1968.
• 6、 -. "METHODS AND COMPOSITIONS FOR MODULATING SPLICING". Paragraph 0890-0891; 0934-0935. . Retrieved 2019/11/29.