Heptane-2,4-dione

Base Information

• Chemical Name: Heptane-2,4-dione
• CAS No.: 7307-02-0
• Molecular Formula: C7H12O2
• Molecular Weight: 128.171
• European Community (EC) Number: 230-759-5
• UNII: EU0GSN19XA
• DSSTox Substance ID: DTXSID70223340
• Nikkaji Number: J144.376C
• Wikidata: Q27277363
• Mol file: 7307-02-0.mol

Synonyms:Heptane-2,4-dione;2,4-Heptanedione;7307-02-0;Butanoylacetone;Butyrylacetone;UNII-EU0GSN19XA;EU0GSN19XA;EINECS 230-759-5;AI3-19255;ethylpentane-2,4-dione;SCHEMBL84408;DTXSID70223340;MFCD00048722;AKOS004115495;AS-79573;CS-0258443;EN300-70177;Q27277363

Chemical Property of Heptane-2,4-dione

Chemical Property:

• Vapor Pressure: 1.23mmHg at 25°C
• Refractive Index: 1.413
• Boiling Point: 174 °C at 760 mmHg
• PKA: pK1:8.43(keto);9.15(enol) (25°C)
• Flash Point: 63.4 °C
• PSA: 34.14000
• Density: 0.926 g/cm³
• LogP: 1.33470
• XLogP3: 0.6
• 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%,99%, ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC(=O)CC(=O)C

Technology Process of Heptane-2,4-dione

There total 33 articles about Heptane-2,4-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: 81.0%

3-diazo-4-hydroxyheptan-2-one → heptane-2,4-dione (7307-02-0)

Guidance literature:

rhodium(II) acetate; In 1,2-dimethoxyethane; for 0.0833333h; Ambient temperature;

DOI:10.1039/P19810002566

Reference yield: 73.0%

tert-butyl acetoacetate (1694-31-1) + butyryl chloride (141-75-3) → heptane-2,4-dione (7307-02-0)

Guidance literature:

tert-butyl acetoacetate; With magnesium ethylate; In tetrachloromethane; diethyl ether; benzene; for 0.5h; Heating;

butyryl chloride; In tetrachloromethane; diethyl ether; benzene; for 1h; Further stages.; Heating;

DOI:10.1016/j.tet.2007.09.059

Reference yield: 45.0%

2-Pentanone (107-87-9) + ethyl acetate (141-78-6) → heptane-2,4-dione (7307-02-0)

Guidance literature:

With sodium amide;

upstream raw materials:

2-Pentanone

ethyl acetate

4-heptanone

n-hexan-3-one

Downstream raw materials:

2-Pentanone

ethyl acetate

butanoic acid ethyl ester

acetone

Refernces

• 1、 -. "AZAINDAZOLES". Page/Page column 55. . Retrieved 2013/03/28.
• 2、 Lash, Timothy D.,Li, Wei,Quizon-Colquitt, Desiree M.. "Porphyrins with exocyclic rings. Part 22: Synthesis of deoxophylloerythroetioporphyrin (DPEP), three ring homologues, and five related nonpolar bacteriopetroporphyrins using a western ring closure and an improved b-bilene methodology". . p. 12324 - 12342. Retrieved 2008/03/13.