3,4-Heptanedione

Base Information

• Chemical Name: 3,4-Heptanedione
• CAS No.: 13706-89-3
• Molecular Formula: C7H12 O2
• Molecular Weight: 128.171
• European Community (EC) Number: 237-242-3
• UNII: 4K84DB0XPA
• DSSTox Substance ID: DTXSID3065588
• Nikkaji Number: J278.004F
• Wikidata: Q27259850
• Metabolomics Workbench ID: 44902
• Mol file: 13706-89-3.mol

Synonyms:3,4-Heptanedione;heptane-3,4-dione;13706-89-3;EINECS 237-242-3;UNII-4K84DB0XPA;4K84DB0XPA;4-heptaonone;SCHEMBL105956;DTXSID3065588;CHEBI:173490;FT-0729391;Q27259850

Chemical Property of 3,4-Heptanedione

Chemical Property:

• Vapor Pressure: 3.98mmHg at 25°C
• Boiling Point: 149.7°Cat760mmHg
• Flash Point: 45°C
• PSA: 34.14000
• Density: 0.926g/cm³
• LogP: 1.33470
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 128.083729621
• Heavy Atom Count: 9
• Complexity: 116

Purity/Quality:

98%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC(=O)C(=O)CC

Technology Process of 3,4-Heptanedione

There total 36 articles about 3,4-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: 86.0%

[1-Ethyl-2-[(E)-isopropylimino]-pent-(E)-ylidene]-isopropyl-amine (136404-89-2) → heptane-3,4-dione (13706-89-3)

Guidance literature:

With oxalic acid; In dichloromethane; for 1h; Heating;

DOI:10.1016/S0040-4039(00)79403-2

Reference yield: 74.0%

1-dimethylamino-2-ethyl-hex-1-en-3-one (61223-76-5) → heptane-3,4-dione (13706-89-3)

Guidance literature:

With bisacenaphthalenethiophene; oxygen; In dichloromethane; at -78 ℃; for 0.666667h; Irradiation;

DOI:10.1021/jo00219a025

Reference yield: 45.0%

4-heptanone (123-19-3) → heptane-3,4-dione (13706-89-3)

Guidance literature:

4-heptanone; With [hydroxy(p-nitrobenezenesulfonyloxy)iodo]benzene; for 0.025h; microwave irradiation;

With pyridine N-oxide; for 0.00833333h; microwave irradiation;

DOI:10.1016/S0040-4039(02)01130-9

upstream raw materials:

4-hydroxy-3-heptanone

4-heptanone

1,5-heptadiene-3,4-diol

3-hydroxyimino-4-heptanone

Downstream raw materials:

heptane-3,4-dione-3-phenylhydrazone