Heptyl acetoacetate

Base Information

• Chemical Name: Heptyl acetoacetate
• CAS No.: 42598-96-9
• Molecular Formula: C11H20O3
• Molecular Weight: 200.278
• Hs Code.: 2918300090
• European Community (EC) Number: 255-906-0
• NSC Number: 33607
• UNII: HAH2L2R7WR
• DSSTox Substance ID: DTXSID60195365
• Nikkaji Number: J207.938K
• Wikidata: Q83068269
• Mol file: 42598-96-9.mol

Synonyms:Heptyl acetoacetate;42598-96-9;heptyl 3-oxobutanoate;Acetoacetic acid n-heptyl ester;ACETOACETICACIDN-HEPTYLESTER;HAH2L2R7WR;Acetoacetic Acid Heptyl Ester;EINECS 255-906-0;NSC-33607;Butanoic acid, 3-oxo-, heptyl ester;AI3-06479;Amylacetessigester;UNII-HAH2L2R7WR;N-HEPTYL ACETYLACETATE;SCHEMBL3177872;DTXSID60195365;NSC33607;MFCD00027313;NSC 33607;AKOS015903480;A0916;CS-0452463;FT-0639803;D88351

Chemical Property of Heptyl acetoacetate

Chemical Property:

• Refractive Index: 1.4370-1.4410
• Boiling Point: 245.8 °C at 760 mmHg
• Flash Point: 98.5 °C
• PSA: 43.37000
• Density: 0.95 g/cm³
• LogP: 2.47910
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 9
• Exact Mass: 200.14124450
• Heavy Atom Count: 14
• Complexity: 175

Purity/Quality:

98% ^*data from raw suppliers

Heptyl3-Oxobutanoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCCCCCCOC(=O)CC(=O)C

Technology Process of Heptyl acetoacetate

There total 6 articles about Heptyl acetoacetate 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: 92.0%

n-heptan1ol (111-70-6) + acetoacetic acid methyl ester (105-45-3) → n-heptyl acetoacetate (42598-96-9)

Guidance literature:

With copper ferrite; In toluene; for 8h; Reflux;

DOI:10.1039/c4ra15014g

Reference yield: 83.0%

n-heptan1ol (111-70-6) + 2,2,6-trimethyl-4H-1,3-dioxin-4-one (5394-63-8) → n-heptyl acetoacetate (42598-96-9)

Guidance literature:

In xylene; at 150 ℃; for 0.5h; Product distribution;

DOI:10.1021/jo00214a006

Reference yield: 55.0%

n-heptan1ol (111-70-6) + butyl acetoacetate (591-60-6) → n-heptyl acetoacetate (42598-96-9)

Guidance literature:

With toluene-4-sulfonic acid; at 120 ℃; for 19h;

upstream raw materials:

n-heptan1ol

2,2,6-trimethyl-4H-1,3-dioxin-4-one

tert-butyl acetoacetate

acetoacetic acid methyl ester

Downstream raw materials:

2-Chloro-6-methyl-4-(3-nitro-phenyl)-1,4-dihydro-pyridine-3,5-dicarboxylic acid 5-heptyl ester 3-methyl ester

5-n-heptyloxycarbonyl-2-hydroxy-3-methoxycarbonyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine

Refernces

• 1、 Gohain, Mukut,Kumar, Vinod,Van Tonder, Johannes H.,Swart, Hendrik C.,Ntwaeaborwa, Odireleng M.,Bezuidenhoudt, Barend C. B.. "Nano CuFe2O4: An efficient, magnetically separable catalyst for transesterification of β-ketoesters". . p. 18972 - 18976. Retrieved 2015/03/04.
• 2、 -. "Asymmetric hydrogenation method of a ketonic compound and derivative". . . Retrieved 2008/06/13.